#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:48:34 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126695.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_7126695
loop_
_publ_author_name
'Kroll, Alexander'
'Steinert, Henning'
'Scharf, Lennart T.'
'Scherpf, Thorsten'
'Mallick, Bert'
'Gessner, Viktoria H.'
_publ_section_title
;
 A diamino-substituted carbodiphosphorane as strong C-donor and weak
 N-donor: isolation of monomeric trigonal-planar
 L·ZnCl₂.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8051
_journal_page_last               8054
_journal_paper_doi               10.1039/d0cc02496a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H41 N2 P2, C7 H8, Cl'
_chemical_formula_sum            'C42 H49 Cl N2 P2'
_chemical_formula_weight         679.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.655(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6941(5)
_cell_length_b                   10.0307(3)
_cell_length_c                   15.1078(4)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      75.5640
_cell_measurement_theta_min      3.7130
_cell_volume                     3583.34(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         3.739
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_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)+(0.0507P)²+2.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3203
_reflns_number_total             3532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02496a2.cif
_cod_data_source_block           AK-001
_cod_depositor_comments
'Adding full bibliography for 7126695--7126700.cif.'
_cod_original_cell_volume        3583.36(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126695
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N1 N 0.40996(5) 0.17671(11) 0.29022(7) 0.0131(2) Uani 1 1 d . . . . .
P1 P 0.43793(2) 0.08244(3) 0.21330(2) 0.01118(11) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.59865(5) 0.250000 0.02000(13) Uani 1 2 d S T P . .
C1 C 0.500000 0.00817(19) 0.250000 0.0132(4) Uani 1 2 d S T P . .
H1 H 0.500000 -0.086540 0.250001 0.016 Uiso 1 2 calc R U P . .
C2 C 0.35664(6) 0.24924(14) 0.26761(9) 0.0161(3) Uani 1 1 d . . . . .
H2A H 0.324000 0.189794 0.275589 0.019 Uiso 1 1 calc R U . . .
H2AB H 0.355300 0.277685 0.204767 0.019 Uiso 1 1 calc R U . . .
C3 C 0.35317(6) 0.37098(15) 0.32744(10) 0.0194(3) Uani 1 1 d . . . . .
H3A H 0.317225 0.418853 0.312944 0.023 Uiso 1 1 calc R U . . .
H3AB H 0.384759 0.432472 0.317104 0.023 Uiso 1 1 calc R U . . .
C4 C 0.35623(6) 0.32850(15) 0.42479(9) 0.0194(3) Uani 1 1 d . . . . .
H4A H 0.357354 0.408576 0.463164 0.023 Uiso 1 1 calc R U . . .
H4AB H 0.322045 0.276520 0.436880 0.023 Uiso 1 1 calc R U . . .
C5 C 0.40893(6) 0.24384(15) 0.44631(9) 0.0178(3) Uani 1 1 d . . . . .
H5A H 0.443087 0.299890 0.442549 0.021 Uiso 1 1 calc R U . . .
H5AB H 0.408394 0.209776 0.507751 0.021 Uiso 1 1 calc R U . . .
C6 C 0.41174(6) 0.12688(14) 0.38241(9) 0.0153(3) Uani 1 1 d . . . . .
H6A H 0.447125 0.076209 0.395685 0.018 Uiso 1 1 calc R U . . .
H6AB H 0.379429 0.066164 0.389734 0.018 Uiso 1 1 calc R U . . .
C7 C 0.44191(5) 0.19294(14) 0.11959(9) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.44344(6) 0.13654(15) 0.03508(9) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.441953 0.042435 0.028217 0.020 Uiso 1 1 calc R U . . .
C9 C 0.44712(6) 0.21764(16) -0.03878(9) 0.0191(3) Uani 1 1 d . . . . .
H9 H 0.448995 0.178944 -0.095913 0.023 Uiso 1 1 calc R U . . .
C10 C 0.44806(6) 0.35586(16) -0.02916(10) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.449031 0.411525 -0.079912 0.023 Uiso 1 1 calc R U . . .
C11 C 0.44758(6) 0.41212(14) 0.05504(10) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.448609 0.506291 0.061632 0.022 Uiso 1 1 calc R U . . .
C12 C 0.44561(5) 0.33117(14) 0.12964(9) 0.0149(3) Uani 1 1 d . . . . .
H12 H 0.446768 0.369783 0.187150 0.018 Uiso 1 1 calc R U . . .
C13 C 0.38818(5) -0.04709(14) 0.17730(9) 0.0137(3) Uani 1 1 d . . . . .
C14 C 0.33863(6) -0.00955(15) 0.12756(9) 0.0172(3) Uani 1 1 d . . . . .
H14 H 0.333465 0.080441 0.109197 0.021 Uiso 1 1 calc R U . . .
C15 C 0.29714(6) -0.10378(16) 0.10515(10) 0.0200(3) Uani 1 1 d . . . . .
H15 H 0.263691 -0.078043 0.071449 0.024 Uiso 1 1 calc R U . . .
C16 C 0.30447(6) -0.23551(15) 0.13190(10) 0.0205(3) Uani 1 1 d . . . . .
H16 H 0.275851 -0.299513 0.117117 0.025 Uiso 1 1 calc R U . . .
C17 C 0.35348(6) -0.27347(15) 0.18010(10) 0.0205(3) Uani 1 1 d . . . . .
H17 H 0.358687 -0.363934 0.197370 0.025 Uiso 1 1 calc R U . . .
C18 C 0.39521(6) -0.17980(14) 0.20344(9) 0.0171(3) Uani 1 1 d . . . . .
H18 H 0.428518 -0.206307 0.237209 0.021 Uiso 1 1 calc R U . . .
C1_1 C 0.25537(14) 0.7858(3) 0.4626(2) 0.0276(7) Uani 0.5 1 d D . P A -1
C2_1 C 0.2080(7) 0.8084(19) 0.5105(13) 0.038(3) Uani 0.5 1 d D . P A -1
H2_1 H 0.181242 0.873755 0.490116 0.045 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.19912(16) 0.7385(5) 0.5864(3) 0.0432(10) Uani 0.5 1 d D . P A -1
H3_1 H 0.166537 0.757137 0.617755 0.052 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.2368(6) 0.6410(18) 0.6183(15) 0.046(3) Uani 0.5 1 d D . P A -1
H4_1 H 0.230675 0.593205 0.671098 0.056 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.28419(16) 0.6157(4) 0.5697(3) 0.0364(8) Uani 0.5 1 d D . P A -1
H5_1 H 0.310422 0.548667 0.589250 0.044 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.2931(6) 0.6868(15) 0.4942(13) 0.029(3) Uani 0.5 1 d D . P A -1
H6_1 H 0.325588 0.668356 0.462698 0.035 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.2662(6) 0.8647(17) 0.3831(14) 0.052(4) Uani 0.5 1 d D . P A -1
H7A_1 H 0.270821 0.804559 0.332993 0.077 Uiso 0.5 1 calc R U P A -1
H7AB_1 H 0.300710 0.917341 0.394505 0.077 Uiso 0.5 1 calc R U P A -1
H7AC_1 H 0.234170 0.924557 0.369107 0.077 Uiso 0.5 1 calc R U P A -1
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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 110.90(10) . . ?
C6 N1 P1 118.43(9) . . ?
C2 N1 P1 119.31(9) . . ?
N1 P1 C1 113.14(5) . . ?
N1 P1 C7 103.96(6) . . ?
C1 P1 C7 115.80(5) . . ?
N1 P1 C13 109.59(6) . . ?
C1 P1 C13 108.32(7) . . ?
C7 P1 C13 105.67(6) . . ?
P1 C1 P1 128.31(12) 2_655 . ?
N1 C2 C3 109.56(11) . . ?
C2 C3 C4 110.25(12) . . ?
C5 C4 C3 110.35(11) . . ?
C6 C5 C4 111.18(11) . . ?
N1 C6 C5 109.70(11) . . ?
C12 C7 C8 119.70(13) . . ?
C12 C7 P1 122.02(11) . . ?
C8 C7 P1 118.24(10) . . ?
C9 C8 C7 120.21(13) . . ?
C8 C9 C10 120.03(14) . . ?
C11 C10 C9 119.83(13) . . ?
C12 C11 C10 120.39(13) . . ?
C11 C12 C7 119.73(13) . . ?
C18 C13 C14 119.20(13) . . ?
C18 C13 P1 122.33(10) . . ?
C14 C13 P1 118.26(11) . . ?
C15 C14 C13 120.15(13) . . ?
C16 C15 C14 120.16(13) . . ?
C17 C16 C15 119.98(13) . . ?
C16 C17 C18 120.38(14) . . ?
C17 C18 C13 120.12(13) . . ?
C2_1 C1_1 C6_1 117.1(13) . . ?
C2_1 C1_1 C7_1 121.6(9) . . ?
C6_1 C1_1 C7_1 121.3(8) . . ?
C3_1 C2_1 C1_1 121.6(11) . . ?
C2_1 C3_1 C4_1 121.3(10) . . ?
C3_1 C4_1 C5_1 117.6(16) . . ?
C6_1 C5_1 C4_1 120.7(10) . . ?
C5_1 C6_1 C1_1 121.7(9) . . ?
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
N1 C6 1.4777(16) . ?
N1 C2 1.4787(17) . ?
N1 P1 1.6680(11) . ?
P1 C1 1.7091(9) . ?
P1 C7 1.8052(14) . ?
P1 C13 1.8144(14) . ?
C2 C3 1.525(2) . ?
C3 C4 1.528(2) . ?
C4 C5 1.5279(19) . ?
C5 C6 1.5234(19) . ?
C7 C12 1.3970(19) . ?
C7 C8 1.3992(19) . ?
C8 C9 1.388(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.392(2) . ?
C13 C18 1.395(2) . ?
C13 C14 1.4043(19) . ?
C14 C15 1.390(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.384(2) . ?
C17 C18 1.393(2) . ?
C1_1 C2_1 1.392(13) . ?
C1_1 C6_1 1.399(12) . ?
C1_1 C7_1 1.473(19) . ?
C2_1 C3_1 1.372(19) . ?
C3_1 C4_1 1.389(15) . ?
C4_1 C5_1 1.404(14) . ?
C5_1 C6_1 1.372(18) . ?
