#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:33:17 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127616
loop_
_publ_author_name
'Greer, Samuel M.'
'Üngor, Ökten'
'Beattie, Ross J.'
'Kiplinger, Jaqueline L.'
'Scott, Brian L.'
'Stein, Benjamin W.'
'Goodwin, Conrad A. P.'
_publ_section_title
;
 Low-spin 1,1'-diphosphametallocenates of chromium and iron.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              595
_journal_page_last               598
_journal_paper_doi               10.1039/d0cc06518h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C14 H17 P'
_chemical_formula_sum            'C14 H17 P'
_chemical_formula_weight         216.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2018-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.1739(17)
_cell_angle_beta                 92.6248(19)
_cell_angle_gamma                100.705(2)
_cell_formula_units_Z            4
_cell_length_a                   8.0727(2)
_cell_length_b                   8.74422(19)
_cell_length_c                   18.4065(4)
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    150.00(1)
_cell_measurement_theta_max      70.8880
_cell_measurement_theta_min      5.0090
_cell_volume                     1237.81(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  71.20   0.70    1.00    --    0.00  14.00-120.00   46
  2  ω    -86.00 -20.90   0.70    1.00    --    0.00  14.00-120.00   93
  3  ω     -1.00  25.60   0.70    1.00    --    0.00  14.00-120.00   38
  4  ω     58.00 142.00   0.70    2.00    --   55.00  60.00 -90.00  120
  5  ω    118.00 142.50   0.70    2.00    --   55.00  43.00   0.00   35
  6  ω      4.00  54.40   0.70    2.00    --   55.00  60.00 -60.00   72
  7  ω      8.00 141.70   0.70    2.00    --   55.00  29.00 -90.00  191
  8  ω    -30.00  -3.40   0.70    2.00    --   55.00  60.00 -90.00   38
  9  ω     52.00  94.70   0.70    2.00    --   55.00  43.00   0.00   61
 10  ω     36.00 143.10   0.70    2.00    --   55.00  60.00 150.00  153
 11  ω     83.00 142.50   0.70    2.00    --   55.00  43.00 150.00   85
 12  ω     39.00  79.60   0.70    2.00    --   55.00  43.00 150.00   58
 13  ω     13.00 143.20   0.70    2.00    --   55.00  60.00  30.00  186
 14  ω    140.00 175.00   0.70    2.00    --  110.00  60.00 120.00   50
 15  ω     88.00 118.10   0.70    2.00    --  110.00  60.00 120.00   43
 16  ω    101.00 133.90   0.70    2.00    --  110.00  29.00-180.00   47
 17  ω     35.00  61.60   0.70    2.00    --  110.00  60.00 120.00   38
 18  ω     81.00 123.00   0.70    2.00    --  110.00  48.00-180.00   60
 19  ω     63.00  89.60   0.70    2.00    --  110.00  48.00  30.00   38
 20  ω     65.00 196.60   0.70    2.00    --  110.00  60.00   0.00  188
 21  ω     35.00 116.20   0.70    2.00    --  110.00  57.00 -60.00  116
 22  ω    100.00 125.90   0.70    2.00    --  110.00  60.00-150.00   37
 23  ω     55.00  80.90   0.70    2.00    --  110.00  38.00 -60.00   37
 24  ω    135.00 160.90   0.70    2.00    --  110.00  48.00  30.00   37
 25  ω    167.00 198.50   0.70    2.00    --  110.00  48.00  30.00   45
 26  ω     22.00  60.50   0.70    2.00    --  110.00  60.00   0.00   55
 27  ω    136.00 194.10   0.70    2.00    --  110.00  60.00  60.00   83
 28  ω     48.00  99.10   0.70    2.00    --  110.00  19.00   0.00   73
 29  ω    131.00 183.50   0.70    2.00    --  110.00  19.00   0.00   75
 30  ω     74.00 165.00   0.70    2.00    --  110.00  60.00-180.00  130
 31  ω     21.00 144.20   0.70    2.00    --  110.00  10.00-180.00  176
 32  ω     88.00 196.50   0.70    2.00    --  110.00  38.00-120.00  155
 33  ω    109.00 186.70   0.70    2.00    --  110.00  57.00-120.00  111
 34  ω     27.00  53.60   0.70    2.00    --  110.00  48.00   0.00   38
 35  ω    119.00 175.00   0.70    2.00    --  110.00  60.00 -30.00   80
 36  ω    133.00 157.50   0.70    2.00    --  110.00  60.00  90.00   35
 37  ω     29.00 117.20   0.70    2.00    --  110.00  60.00  90.00  126
 38  ω     94.00 174.50   0.70    2.00    --  110.00  60.00-120.00  115
 39  ω    125.00 149.50   0.70    2.00    --  110.00  38.00 -90.00   35
 40  ω    154.00 178.50   0.70    2.00    --  110.00   0.00-150.00   35
 41  ω     36.00  61.20   0.70    2.00    --  110.00  10.00 -60.00   36
 42  ω     93.00 118.20   0.70    2.00    --  110.00  10.00 -60.00   36
 43  ω     62.00  87.20   0.70    2.00    --  110.00   0.00-150.00   36
 44  ω    142.00 166.50   0.70    2.00    --  110.00  60.00-150.00   35
 45  ω     57.00  82.20   0.70    2.00    --  110.00  38.00 -90.00   36
 46  ω    146.00 170.50   0.70    2.00    --  110.00  57.00 -60.00   35
 47  ω    163.00 187.50   0.70    2.00    --  110.00  29.00-180.00   35
 48  ω     39.00  64.20   0.70    2.00    --  110.00  57.00-120.00   36
 49  ω     96.00 122.60   0.70    2.00    --  110.00  38.00 -30.00   38
 50  ω    134.00 183.00   0.70    2.00    --  110.00  38.00 -30.00   70
 51  ω    134.00 158.50   0.70    2.00    --  110.00  29.00 -90.00   35
 52  ω     53.00 195.80   0.70    2.00    --  110.00  10.00  30.00  204
 53  ω    133.00 182.70   0.70    2.00    --  110.00  48.00 -30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1425395000
_diffrn_orient_matrix_UB_12      -0.1132538000
_diffrn_orient_matrix_UB_13      0.0258707000
_diffrn_orient_matrix_UB_21      0.0066191000
_diffrn_orient_matrix_UB_22      0.1263664000
_diffrn_orient_matrix_UB_23      0.0742172000
_diffrn_orient_matrix_UB_31      -0.1329706000
_diffrn_orient_matrix_UB_32      0.0730339000
_diffrn_orient_matrix_UB_33      -0.0357025000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13067
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_recrystallization_method 'Neat compound.'
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+0.4714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4211
_reflns_number_total             4482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06518h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7127612--7127619.cif.'
_cod_database_code               7127616
_manchester_internal_coll_name   ldpm35
_manchester_internal_coll_client CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 1/2s
_manchester_internal_coll_frame_width 0.7
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   29/1/18
_manchester_internal_process_user CAPG
_manchester_internal_process_date 30/1/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 30/1/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 30/1/18
_manchester_internal_validation_user CAPG
_manchester_internal_validation_date 10/1/2020
_manchester_internal_archive_date 10/1/2020
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         N
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 96.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.77
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H5D)=Sof(H5E)=Sof(H5F)=1-FVAR(1)
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(3)
 Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28)
3.b Disordered Me refined with riding coordinates:
 C5(H5A,H5B,H5C,H5D,H5E,H5F), C22(H22A,H22B,H22C,H22D,H22E,H22F), C21(H21A,
 H21B,H21C,H21D,H21E,H21F)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C)
;
_olex2_date_sample_completion    2018-01-29
_olex2_date_sample_data_collection 2018-01-29
_olex2_date_sample_submission    2018-01-29
_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_olex2_submission_original_sample_id ldpm35
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 25.031
_oxdiff_exptl_absorpt_empirical_full_min 0.525
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62277(5) 0.75882(4) 0.56708(2) 0.02932(11) Uani 1 1 d . . . . .
C1 C 0.71302(19) 0.97002(16) 0.59241(8) 0.0307(3) Uani 1 1 d . . . . .
C2 C 0.88383(19) 0.99102(17) 0.59621(8) 0.0316(3) Uani 1 1 d . . . . .
C3 C 0.94915(19) 0.84186(18) 0.58941(8) 0.0325(3) Uani 1 1 d . . . . .
C4 C 0.82750(19) 0.70894(18) 0.58033(8) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.6090(2) 1.09802(19) 0.59942(10) 0.0409(4) Uani 1 1 d . . . . .
H5A H 0.488436 1.048319 0.594427 0.049 Uiso 0.616(19) 1 calc R . P . .
H5B H 0.638651 1.173643 0.648518 0.049 Uiso 0.616(19) 1 calc R . P . .
H5C H 0.632067 1.155368 0.559866 0.049 Uiso 0.616(19) 1 calc R . P . .
H5D H 0.684334 1.203234 0.607447 0.049 Uiso 0.384(19) 1 calc R . P . .
H5E H 0.534118 1.077911 0.553356 0.049 Uiso 0.384(19) 1 calc R . P . .
H5F H 0.540702 1.096185 0.642008 0.049 Uiso 0.384(19) 1 calc R . P . .
C6 C 1.0036(2) 1.1499(2) 0.60803(9) 0.0429(4) Uani 1 1 d . . . . .
H6A H 0.938733 1.234833 0.610139 0.064 Uiso 1 1 calc GR . . . .
H6B H 1.075362 1.147497 0.566435 0.064 Uiso 1 1 calc GR . . . .
H6C H 1.074715 1.170960 0.655219 0.064 Uiso 1 1 calc GR . . . .
C7 C 1.1365(2) 0.8478(2) 0.59403(10) 0.0470(4) Uani 1 1 d . . . . .
H7A H 1.184160 0.885696 0.551771 0.071 Uiso 1 1 calc GR . . . .
H7B H 1.157756 0.740213 0.592154 0.071 Uiso 1 1 calc GR . . . .
H7C H 1.189996 0.921203 0.641172 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.8472(2) 0.5405(2) 0.57710(10) 0.0458(4) Uani 1 1 d . . . . .
H8A H 0.787586 0.501812 0.616683 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.967645 0.538127 0.584376 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.799250 0.471284 0.528145 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.51702(17) 0.71478(16) 0.64804(8) 0.0275(3) Uani 1 1 d . . . . .
C10 C 0.41952(19) 0.56158(17) 0.64043(9) 0.0346(3) Uani 1 1 d . . . . .
H10 H 0.409199 0.484259 0.594039 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3377(2) 0.52143(19) 0.69994(9) 0.0387(3) Uani 1 1 d . . . . .
H11 H 0.273863 0.415999 0.694532 0.046 Uiso 1 1 calc R . . . .
C12 C 0.34839(19) 0.63357(19) 0.76709(9) 0.0371(3) Uani 1 1 d . . . . .
H12 H 0.290778 0.605993 0.807602 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4433(2) 0.78616(18) 0.77515(9) 0.0363(3) Uani 1 1 d . . . . .
H13 H 0.450629 0.863609 0.821318 0.044 Uiso 1 1 calc R . . . .
C14 C 0.52775(18) 0.82689(17) 0.71621(8) 0.0312(3) Uani 1 1 d . . . . .
H14 H 0.593346 0.931874 0.722357 0.037 Uiso 1 1 calc R . . . .
P2 P 0.10814(4) 0.21874(4) 0.83397(2) 0.02904(11) Uani 1 1 d . . . . .
C15 C 0.18984(17) 0.29842(17) 0.93118(8) 0.0299(3) Uani 1 1 d . . . . .
C16 C 0.21411(17) 0.17655(17) 0.96159(8) 0.0288(3) Uani 1 1 d . . . . .
C17 C 0.14835(17) 0.01585(17) 0.91264(8) 0.0278(3) Uani 1 1 d . . . . .
C18 C 0.07426(17) 0.01635(17) 0.84518(8) 0.0287(3) Uani 1 1 d . . . . .
C19 C 0.2358(2) 0.47459(19) 0.96631(10) 0.0429(4) Uani 1 1 d . . . . .
H19A H 0.343790 0.519964 0.949800 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.246497 0.492198 1.020985 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.147233 0.526949 0.951148 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.3002(2) 0.1961(2) 1.03826(8) 0.0383(3) Uani 1 1 d . . . . .
H20A H 0.333504 0.310389 1.062990 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.401032 0.148359 1.033685 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.222102 0.142153 1.068102 0.057 Uiso 1 1 calc GR . . . .
C22 C -0.0097(2) -0.12608(19) 0.78413(9) 0.0378(3) Uani 1 1 d . . . . .
H22A H -0.051987 -0.089436 0.741677 0.045 Uiso 0.660(18) 1 calc R . P . .
H22B H 0.072565 -0.193371 0.767736 0.045 Uiso 0.660(18) 1 calc R . P . .
H22C H -0.104367 -0.188455 0.803108 0.045 Uiso 0.660(18) 1 calc R . P . .
H22D H -0.003873 -0.224739 0.800004 0.045 Uiso 0.340(18) 1 calc R . P . .
H22E H -0.128424 -0.120804 0.773944 0.045 Uiso 0.340(18) 1 calc R . P . .
H22F H 0.048508 -0.125720 0.738573 0.045 Uiso 0.340(18) 1 calc R . P . .
C23 C -0.10216(17) 0.26783(16) 0.82882(7) 0.0273(3) Uani 1 1 d . . . . .
C24 C -0.24042(18) 0.18728(17) 0.85713(8) 0.0312(3) Uani 1 1 d . . . . .
H24 H -0.227039 0.103073 0.880225 0.037 Uiso 1 1 calc R . . . .
C25 C -0.39714(19) 0.22887(18) 0.85192(9) 0.0353(3) Uani 1 1 d . . . . .
H25 H -0.490741 0.172822 0.871151 0.042 Uiso 1 1 calc R . . . .
C26 C -0.41762(18) 0.35186(18) 0.81876(9) 0.0357(3) Uani 1 1 d . . . . .
H26 H -0.525244 0.380215 0.815304 0.043 Uiso 1 1 calc R . . . .
C27 C -0.28212(19) 0.43344(19) 0.79069(9) 0.0369(3) Uani 1 1 d . . . . .
H27 H -0.296111 0.518577 0.768354 0.044 Uiso 1 1 calc R . . . .
C28 C -0.12489(18) 0.39087(18) 0.79512(9) 0.0334(3) Uani 1 1 d . . . . .
H28 H -0.032250 0.446132 0.775012 0.040 Uiso 1 1 calc R . . . .
C21 C 0.1638(2) -0.13306(18) 0.93793(9) 0.0351(3) Uani 1 1 d . . . . .
H21A H 0.221919 -0.103016 0.988562 0.042 Uiso 0.102(18) 1 calc R . P . .
H21B H 0.050631 -0.197190 0.938200 0.042 Uiso 0.102(18) 1 calc R . P . .
H21C H 0.228910 -0.196083 0.903503 0.042 Uiso 0.102(18) 1 calc R . P . .
H21D H 0.112387 -0.227843 0.898281 0.042 Uiso 0.898(18) 1 calc R . P . .
H21E H 0.283675 -0.133670 0.948644 0.042 Uiso 0.898(18) 1 calc R . P . .
H21F H 0.105397 -0.134776 0.983340 0.042 Uiso 0.898(18) 1 calc R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 3 -1 0.0664
-5 -1 -2 0.0332
-4 4 -6 0.0612
2 -5 6 0.0859
1 -1 -11 0.0664
-1 2 10 0.1082
-4 4 4 0.0540
5 -2 4 0.0421
-5 0 -2 0.0305
-2 -2 11 0.0797
-4 -2 -4 0.0290
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C4 91.68(7) . . ?
C1 P1 C9 106.06(6) . . ?
C4 P1 C9 103.36(6) . . ?
C2 C1 P1 109.13(11) . . ?
C2 C1 C5 127.14(14) . . ?
C5 C1 P1 123.42(11) . . ?
C1 C2 C3 114.45(13) . . ?
C1 C2 C6 125.02(14) . . ?
C3 C2 C6 120.52(14) . . ?
C2 C3 C7 120.16(14) . . ?
C4 C3 C2 114.03(13) . . ?
C4 C3 C7 125.80(15) . . ?
C3 C4 P1 109.39(11) . . ?
C3 C4 C8 128.53(15) . . ?
C8 C4 P1 122.01(12) . . ?
C10 C9 P1 118.04(11) . . ?
C14 C9 P1 123.29(11) . . ?
C14 C9 C10 118.67(13) . . ?
C11 C10 C9 120.48(14) . . ?
C12 C11 C10 120.40(14) . . ?
C11 C12 C13 119.68(14) . . ?
C12 C13 C14 120.36(14) . . ?
C13 C14 C9 120.39(13) . . ?
C15 P2 C23 104.71(6) . . ?
C18 P2 C15 91.53(6) . . ?
C18 P2 C23 105.76(6) . . ?
C16 C15 P2 109.25(11) . . ?
C16 C15 C19 127.95(14) . . ?
C19 C15 P2 122.55(11) . . ?
C15 C16 C17 114.23(12) . . ?
C15 C16 C20 125.03(14) . . ?
C17 C16 C20 120.74(13) . . ?
C16 C17 C21 121.18(12) . . ?
C18 C17 C16 114.35(12) . . ?
C18 C17 C21 124.46(13) . . ?
C17 C18 P2 109.34(11) . . ?
C17 C18 C22 127.47(13) . . ?
C22 C18 P2 122.95(11) . . ?
C24 C23 P2 122.74(11) . . ?
C24 C23 C28 118.67(13) . . ?
C28 C23 P2 118.60(11) . . ?
C25 C24 C23 120.60(13) . . ?
C26 C25 C24 120.11(14) . . ?
C27 C26 C25 120.13(14) . . ?
C26 C27 C28 119.91(14) . . ?
C27 C28 C23 120.57(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.7987(14) . ?
P1 C4 1.8058(15) . ?
P1 C9 1.8314(14) . ?
C1 C2 1.353(2) . ?
C1 C5 1.506(2) . ?
C2 C3 1.477(2) . ?
C2 C6 1.502(2) . ?
C3 C4 1.347(2) . ?
C3 C7 1.502(2) . ?
C4 C8 1.499(2) . ?
C9 C10 1.395(2) . ?
C9 C14 1.393(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.379(2) . ?
C12 C13 1.382(2) . ?
C13 C14 1.387(2) . ?
P2 C15 1.8097(15) . ?
P2 C18 1.8003(14) . ?
P2 C23 1.8303(14) . ?
C15 C16 1.352(2) . ?
C15 C19 1.497(2) . ?
C16 C17 1.473(2) . ?
C16 C20 1.5033(19) . ?
C17 C18 1.355(2) . ?
C17 C21 1.5029(19) . ?
C18 C22 1.501(2) . ?
C23 C24 1.394(2) . ?
C23 C28 1.394(2) . ?
C24 C25 1.385(2) . ?
C25 C26 1.383(2) . ?
C26 C27 1.379(2) . ?
C27 C28 1.391(2) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9957 3.0030 -1.0088 -0.9357 0.3311 -0.2760
-4.9952 -1.0029 -1.9906 0.7741 -0.3075 0.6620
-3.9974 3.9995 -5.9951 -0.0383 0.0340 1.0377
1.9994 -5.0008 5.9992 0.4366 -0.1735 -0.8453
1.0008 -1.0026 -11.0022 -0.3137 -0.9366 0.1865
-1.0011 2.0029 10.0016 0.1746 0.9888 -0.0777
-3.9986 4.0017 4.0057 0.2204 0.7765 0.6809
4.9961 -1.9984 3.9922 -0.3825 0.0768 -0.9528
-4.9956 -0.0023 -1.9911 0.6608 -0.1811 0.7352
-1.9989 -1.9995 11.0054 0.7961 0.5509 -0.2732
-3.9955 -2.0035 -3.9921 0.6931 -0.5759 0.5275
