#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:07:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/13/7121365.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_7121365
loop_
_publ_author_name
'Sim, Ying'
'Tan, Davin'
'Ganguly, Rakesh'
'Li, Yongxin'
'García, Felipe'
_publ_section_title
;
 Orthogonality in main group compounds: a direct one-step synthesis of
 air- and moisture-stable cyclophosphazanes by mechanochemistry.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6800
_journal_page_last               6803
_journal_paper_doi               10.1039/c8cc01043a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C28 H48 N2 O2 P2 Se2'
_chemical_formula_weight         664.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.542(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7455(9)
_cell_length_b                   10.8723(9)
_cell_length_c                   13.5836(12)
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      27.9692
_cell_measurement_theta_min      2.4578
_cell_volume                     1495.5(2)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21674
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.848
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+23.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                2672
_reflns_number_total             4140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01043a2.cif
_cod_data_source_block           fg511
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121365--7121370.cif.
;
_cod_database_code               7121365
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5122(8) 0.5121(8) 0.2426(7) 0.0249(18) Uani d . . . 1 . .
C C2 0.3687(9) 0.4956(9) 0.2354(8) 0.035(2) Uani d . . . 1 . .
H H2A 0.3519 0.5428 0.2911 0.053 Uiso calc U . R 1 . .
H H2B 0.3513 0.4083 0.2432 0.053 Uiso calc U . R 1 . .
H H2C 0.3107 0.5251 0.1674 0.053 Uiso calc U . R 1 . .
C C3 0.6074(10) 0.4528(9) 0.3424(8) 0.037(2) Uani d . . . 1 . .
H H3A 0.6986 0.4641 0.3441 0.055 Uiso calc U . R 1 . .
H H3B 0.5881 0.3648 0.3427 0.055 Uiso calc U . R 1 . .
H H3C 0.5961 0.4919 0.4039 0.055 Uiso calc U . R 1 . .
C C4 0.5334(10) 0.4546(9) 0.1469(8) 0.033(2) Uani d . . . 1 . .
H H4A 0.4691 0.4886 0.0833 0.05 Uiso calc U . R 1 . .
H H4B 0.5218 0.3653 0.1482 0.05 Uiso calc U . R 1 . .
H H4C 0.6231 0.473 0.1477 0.05 Uiso calc U . R 1 . .
C C5 0.8171(10) 0.75 0.5097(8) 0.015(2) Uani d T P S 1 . .
C C6 0.9578(10) 0.75 0.4998(9) 0.025(3) Uani d T P S 1 . .
H H6A 0.9693 0.6762 0.4611 0.03 Uiso calc U P R 0.5 . .
H H6B 0.9693 0.8238 0.4611 0.03 Uiso calc U P R 0.5 . .
C C7 1.0601(11) 0.75 0.6097(9) 0.024(3) Uani d T P S 1 . .
H H7 1.1509 0.75 0.6047 0.029 Uiso calc U P R 1 . .
C C8 1.0426(8) 0.8631(9) 0.6686(7) 0.0271(19) Uani d . . . 1 . .
H H8A 1.0557 0.9379 0.6317 0.033 Uiso calc U . R 1 . .
H H8B 1.1095 0.8632 0.7395 0.033 Uiso calc U . R 1 . .
C C9 0.9031(8) 0.8645(8) 0.6770(6) 0.0235(18) Uani d . . . 1 . .
H H9 0.8921 0.94 0.7154 0.028 Uiso calc U . R 1 . .
C C10 0.7987(8) 0.8637(8) 0.5673(6) 0.0203(17) Uani d . . . 1 . .
H H10A 0.7091 0.8639 0.5728 0.024 Uiso calc U . R 1 . .
H H10B 0.8081 0.9382 0.5285 0.024 Uiso calc U . R 1 . .
C C11 0.8863(13) 0.75 0.7370(10) 0.032(3) Uani d T P S 1 . .
H H11A 0.9531 0.75 0.8078 0.038 Uiso calc U P R 1 . .
H H11B 0.7975 0.75 0.744 0.038 Uiso calc U P R 1 . .
C C12 0.7509(10) 0.75 0.1092(8) 0.0182(17) Uani d TU P S 1 . .
C C13 0.8300(14) 0.8234(15) 0.2037(11) 0.018(2) Uani d U P . 0.5 A -1
H H13A 0.8197 0.787 0.2674 0.022 Uiso calc U P R 0.5 A -1
H H13B 0.7967 0.909 0.1971 0.022 Uiso calc U P R 0.5 A -1
C C14 0.7686(15) 0.8134(16) 0.0082(12) 0.020(2) Uani d U P . 0.5 A -1
H H14A 0.7144 0.7701 -0.0559 0.024 Uiso calc U P R 0.5 A -1
H H14B 0.7398 0.9004 0.0033 0.024 Uiso calc U P R 0.5 A -1
C C15 0.7976(14) 0.6208(15) 0.1157(12) 0.018(2) Uani d U P . 0.5 A -1
H H15A 0.7449 0.5757 0.0521 0.021 Uiso calc U P R 0.5 A -1
H H15B 0.7847 0.5801 0.1768 0.021 Uiso calc U P R 0.5 A -1
C C16 0.9796(17) 0.8233(19) 0.2135(15) 0.021(2) Uani d U P . 0.5 A -1
H H16 1.0323 0.8706 0.2769 0.025 Uiso calc U P R 0.5 A -1
C C17 0.9957(18) 0.8798(18) 0.1165(14) 0.023(3) Uani d U P . 0.5 A -1
H H17A 1.0903 0.88 0.123 0.028 Uiso calc U P R 0.5 A -1
H H17B 0.9644 0.966 0.1093 0.028 Uiso calc U P R 0.5 A -1
C C18 0.9163(17) 0.8061(19) 0.0193(14) 0.022(3) Uani d U P . 0.5 A -1
H H18 0.9292 0.8434 -0.0439 0.026 Uiso calc U P R 0.5 A -1
C C19 0.9615(18) 0.6730(19) 0.0289(15) 0.024(3) Uani d U P . 0.5 A -1
H H19A 1.0552 0.669 0.0332 0.028 Uiso calc U P R 0.5 A -1
H H19B 0.9083 0.6264 -0.0336 0.028 Uiso calc U P R 0.5 A -1
C C20 0.9460(17) 0.6157(17) 0.1264(14) 0.021(2) Uani d U P . 0.5 A -1
H H20 0.9774 0.5285 0.1338 0.025 Uiso calc U P R 0.5 A -1
C C21 1.0259(17) 0.6909(18) 0.2225(15) 0.022(3) Uani d U P . 0.5 A -1
H H21A 1.0163 0.6537 0.2861 0.026 Uiso calc U P R 0.5 A -1
H H21B 1.1206 0.6885 0.2295 0.026 Uiso calc U P R 0.5 A -1
N N1 0.5470(6) 0.6457(6) 0.2438(5) 0.0164(13) Uani d . . . 1 . .
O O1 0.7269(8) 0.75 0.4008(6) 0.029(2) Uani d T P S 1 . .
O O2 0.6069(7) 0.75 0.0841(6) 0.0198(16) Uani d TU P S 1 A .
P P1 0.5731(3) 0.75 0.3411(2) 0.0152(6) Uani d T P S 1 A .
P P2 0.5072(3) 0.75 0.1457(2) 0.0155(6) Uani d T P S 1 . .
Se Se1 0.45547(12) 0.75 0.43548(10) 0.0253(3) Uani d T P S 1 . .
Se Se2 0.31844(12) 0.75 0.03441(10) 0.0318(4) Uani d T P S 1 A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 111.0(7)
N1 C1 C4 . . 107.3(7)
C2 C1 C4 . . 109.5(7)
N1 C1 C3 . . 107.9(7)
C2 C1 C3 . . 111.5(8)
C4 C1 C3 . . 109.5(8)
O1 C5 C10 . . 111.3(5)
O1 C5 C10 . 4_575 111.3(6)
C10 C5 C10 . 4_575 109.8(9)
O1 C5 C6 . . 104.1(8)
C10 C5 C6 . . 110.0(6)
C10 C5 C6 4_575 . 110.0(6)
C7 C6 C5 . . 108.5(9)
C8 C7 C8 4_575 . 108.8(10)
C8 C7 C6 4_575 . 109.9(6)
C8 C7 C6 . . 109.9(6)
C7 C8 C9 . . 110.1(8)
C11 C9 C10 . . 109.5(8)
C11 C9 C8 . . 108.8(8)
C10 C9 C8 . . 109.9(7)
C5 C10 C9 . . 109.1(7)
C9 C11 C9 4_575 . 108.8(10)
O2 C12 C15 . . 108.8(7)
O2 C12 C13 . . 116.6(9)
C15 C12 C13 . . 111.5(11)
O2 C12 C14 . . 102.6(8)
C15 C12 C14 . . 108.9(10)
C13 C12 C14 . . 107.8(9)
C12 C13 C16 . . 110.0(13)
C18 C14 C12 . . 107.9(11)
C12 C15 C20 . . 110.9(13)
C21 C16 C17 . . 109.0(18)
C21 C16 C13 . . 107.9(14)
C17 C16 C13 . . 109.8(14)
C16 C17 C18 . . 110.1(15)
C19 C18 C17 . . 110.7(16)
C19 C18 C14 . . 110.3(13)
C17 C18 C14 . . 108.3(15)
C18 C19 C20 . . 109.9(17)
C19 C20 C21 . . 109.2(15)
C19 C20 C15 . . 108.2(13)
C21 C20 C15 . . 108.9(15)
C16 C21 C20 . . 111.3(16)
C1 N1 P2 . . 130.2(6)
C1 N1 P1 . . 129.2(5)
P2 N1 P1 . . 95.7(3)
C5 O1 P1 . . 137.7(7)
C12 O2 P2 . . 137.0(7)
O1 P1 N1 . 4_575 105.8(3)
O1 P1 N1 . . 105.8(3)
N1 P1 N1 4_575 . 84.1(4)
O1 P1 Se1 . . 115.6(3)
N1 P1 Se1 4_575 . 120.4(2)
N1 P1 Se1 . . 120.4(2)
O1 P1 P2 . . 114.8(3)
N1 P1 P2 4_575 . 42.1(2)
N1 P1 P2 . . 42.1(2)
Se1 P1 P2 . . 129.63(14)
O2 P2 N1 . . 112.6(3)
O2 P2 N1 . 4_575 112.6(3)
N1 P2 N1 . 4_575 84.2(5)
O2 P2 Se2 . . 106.6(3)
N1 P2 Se2 . . 119.9(2)
N1 P2 Se2 4_575 . 119.9(2)
O2 P2 P1 . . 124.4(3)
N1 P2 P1 . . 42.2(2)
N1 P2 P1 4_575 . 42.2(2)
Se2 P2 P1 . . 128.97(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.499(10)
C1 C2 . 1.522(12)
C1 C4 . 1.527(12)
C1 C3 . 1.540(14)
C5 O1 . 1.473(12)
C5 C10 . 1.511(10)
C5 C10 4_575 1.511(10)
C5 C6 . 1.562(15)
C6 C7 . 1.530(16)
C7 C8 4_575 1.513(11)
C7 C8 . 1.513(11)
C8 C9 . 1.541(12)
C9 C11 . 1.531(11)
C9 C10 . 1.537(10)
C11 C9 4_575 1.531(11)
C12 O2 . 1.469(13)
C12 C15 . 1.484(16)
C12 C13 . 1.509(18)
C12 C14 . 1.603(17)
C13 C16 . 1.57(2)
C14 C18 . 1.54(2)
C15 C20 . 1.55(2)
C16 C21 . 1.51(2)
C16 C17 . 1.52(3)
C17 C18 . 1.54(3)
C18 C19 . 1.52(2)
C19 C20 . 1.52(2)
C20 C21 . 1.54(3)
N1 P2 . 1.691(7)
N1 P1 . 1.693(7)
O1 P1 . 1.579(9)
O2 P2 . 1.565(8)
P1 N1 4_575 1.693(7)
P1 Se1 . 2.079(3)
P1 P2 . 2.508(4)
P2 N1 4_575 1.691(7)
P2 Se2 . 2.085(3)
