#------------------------------------------------------------------------------
#$Date: 2021-12-25 01:08:11 +0200 (Sat, 25 Dec 2021) $
#$Revision: 271620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129468.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_7129468
loop_
_publ_author_name
'Fan, Jun'
'Quek, Shina'
'Yang, Ming-Chung'
'Zhang, Zheng-Feng'
'Su, Ming-Der'
'So, Cheuk-Wai'
_publ_section_title
;
 Reversible CO2 activation by a N-phosphinoamidinato digermyne
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05391D
_journal_year                    2022
_chemical_formula_sum            'C42 H56 Ge2 N4 P2'
_chemical_formula_weight         824.02
_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     dual
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                66.6525(11)
_cell_angle_beta                 72.9065(10)
_cell_angle_gamma                80.3782(11)
_cell_formula_units_Z            1
_cell_length_a                   9.0774(3)
_cell_length_b                   10.8130(3)
_cell_length_c                   12.0946(3)
_cell_measurement_reflns_used    8528
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.3451
_cell_measurement_theta_min      2.6228
_cell_volume                     1040.04(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29235
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.62
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0499
_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)+(0.0245P)²+1.2819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                5459
_reflns_number_total             7538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05391d2.cif
_cod_data_source_block           scw2182m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129468
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.5104(3) 0.2708(2) 0.8525(2) 0.0207(5) Uani d . . . 1 . .
C C2 0.4536(3) 0.2601(3) 0.9892(2) 0.0229(5) Uani d . . . 1 . .
H H2A 0.403782 0.174842 1.040276 0.034 Uiso calc U . R 1 . .
H H2B 0.379289 0.335676 0.994892 0.034 Uiso calc U . R 1 . .
H H2C 0.541691 0.263064 1.019203 0.034 Uiso calc U . R 1 . .
C C3 0.3745(3) 0.2488(3) 0.8122(2) 0.0294(6) Uani d . . . 1 . .
H H3A 0.333033 0.161003 0.867939 0.044 Uiso calc U . R 1 . .
H H3B 0.410223 0.250984 0.726756 0.044 Uiso calc U . R 1 . .
H H3C 0.293512 0.320392 0.816245 0.044 Uiso calc U . R 1 . .
C C4 0.6394(3) 0.1643(3) 0.8388(2) 0.0288(6) Uani d . . . 1 . .
H H4A 0.721406 0.171608 0.8732 0.043 Uiso calc U . R 1 . .
H H4B 0.681341 0.178308 0.750552 0.043 Uiso calc U . R 1 . .
H H4C 0.59859 0.074479 0.883931 0.043 Uiso calc U . R 1 . .
C C5 0.7548(3) 0.4811(2) 0.7648(2) 0.0189(5) Uani d . . . 1 . .
C C6 0.8924(3) 0.4244(3) 0.6858(2) 0.0260(5) Uani d . . . 1 . .
H H6A 0.988847 0.447658 0.691752 0.039 Uiso calc U . R 1 . .
H H6B 0.88676 0.463279 0.598789 0.039 Uiso calc U . R 1 . .
H H6C 0.889371 0.326052 0.716412 0.039 Uiso calc U . R 1 . .
C C7 0.7648(3) 0.4265(3) 0.9005(2) 0.0253(5) Uani d . . . 1 . .
H H7A 0.773156 0.327668 0.932018 0.038 Uiso calc U . R 1 . .
H H7B 0.67182 0.45716 0.951126 0.038 Uiso calc U . R 1 . .
H H7C 0.855965 0.459835 0.905205 0.038 Uiso calc U . R 1 . .
C C8 0.7584(3) 0.6352(3) 0.7160(2) 0.0248(5) Uani d . . . 1 . .
H H8A 0.670522 0.671332 0.766562 0.037 Uiso calc U . R 1 . .
H H8B 0.752019 0.673351 0.629225 0.037 Uiso calc U . R 1 . .
H H8C 0.854828 0.659329 0.721213 0.037 Uiso calc U . R 1 . .
C C9 0.3688(3) 0.6415(2) 0.7218(2) 0.0161(4) Uani d . . . 1 . .
C C10 0.2438(3) 0.7266(2) 0.7747(2) 0.0183(4) Uani d . . . 1 . .
C C11 0.1046(3) 0.6711(3) 0.8482(2) 0.0245(5) Uani d . . . 1 . .
H H11 0.088044 0.5814 0.861184 0.029 Uiso calc U . R 1 . .
C C12 -0.0110(3) 0.7459(3) 0.9030(2) 0.0327(6) Uani d . . . 1 . .
H H12 -0.106688 0.707396 0.952143 0.039 Uiso calc U . R 1 . .
C C13 0.0117(3) 0.8744(3) 0.8869(3) 0.0362(7) Uani d . . . 1 . .
H H13 -0.066848 0.924092 0.926606 0.043 Uiso calc U . R 1 . .
C C14 0.1490(4) 0.9316(3) 0.8131(3) 0.0393(7) Uani d . . . 1 . .
H H14 0.164557 1.021308 0.800905 0.047 Uiso calc U . R 1 . .
C C15 0.2651(3) 0.8580(3) 0.7561(3) 0.0303(6) Uani d . . . 1 . .
H H15 0.359128 0.898059 0.70429 0.036 Uiso calc U . R 1 . .
C C16 0.3299(3) 0.7762(2) 0.5188(2) 0.0192(5) Uani d . . . 1 . .
C C17 0.1829(3) 0.7596(3) 0.5165(2) 0.0240(5) Uani d . . . 1 . .
H H17 0.137919 0.675114 0.563832 0.029 Uiso calc U . R 1 . .
C C18 0.1010(3) 0.8667(3) 0.4448(2) 0.0300(6) Uani d . . . 1 . .
H H18 -0.000507 0.855887 0.444263 0.036 Uiso calc U . R 1 . .
C C19 0.1681(4) 0.9885(3) 0.3747(2) 0.0340(7) Uani d . . . 1 . .
H H19 0.111716 1.062337 0.327117 0.041 Uiso calc U . R 1 . .
C C20 0.3159(4) 1.0037(3) 0.3732(3) 0.0335(7) Uani d . . . 1 . .
H H20 0.362064 1.08727 0.323059 0.04 Uiso calc U . R 1 . .
C C21 0.3985(3) 0.8977(3) 0.4445(2) 0.0277(6) Uani d . . . 1 . .
H H21 0.501206 0.908217 0.442483 0.033 Uiso calc U . R 1 . .
Ge Ge1 0.58891(3) 0.56405(3) 0.52254(2) 0.01656(7) Uani d . . . 1 . .
N N1 0.4120(2) 0.6704(2) 0.59802(17) 0.0182(4) Uani d . . . 1 . .
N N2 0.4313(2) 0.5422(2) 0.80278(17) 0.0182(4) Uani d . . . 1 . .
P P1 0.57083(7) 0.44531(6) 0.74540(5) 0.01481(12) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ge Ge 0.1547 1.8001 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C4 C1 C3 . . 109.2(2) ?
C4 C1 C2 . . 110.5(2) ?
C3 C1 C2 . . 108.6(2) ?
C4 C1 P1 . . 111.72(17) ?
C3 C1 P1 . . 105.19(17) ?
C2 C1 P1 . . 111.42(17) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C8 C5 C7 . . 107.4(2) ?
C8 C5 C6 . . 109.5(2) ?
C7 C5 C6 . . 110.5(2) ?
C8 C5 P1 . . 106.28(16) ?
C7 C5 P1 . . 113.78(17) ?
C6 C5 P1 . . 109.23(17) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 N1 . . 124.3(2) ?
N2 C9 C10 . . 115.66(19) ?
N1 C9 C10 . . 120.0(2) ?
C11 C10 C15 . . 119.0(2) ?
C11 C10 C9 . . 119.2(2) ?
C15 C10 C9 . . 121.8(2) ?
C10 C11 C12 . . 120.4(3) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C13 C12 C11 . . 120.6(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.8(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C13 C14 C15 . . 120.1(3) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C10 C15 C14 . . 120.2(3) ?
C10 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C17 C16 C21 . . 119.8(2) ?
C17 C16 N1 . . 121.0(2) ?
C21 C16 N1 . . 119.2(2) ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.6(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C20 C19 C18 . . 120.4(3) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C21 . . 120.5(3) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 119.6(3) ?
C20 C21 H21 . . 120.2 ?
C16 C21 H21 . . 120.2 ?
N1 Ge1 P1 . . 78.26(5) ?
N1 Ge1 Ge1 . 2_666 93.98(6) ?
P1 Ge1 Ge1 . 2_666 103.661(19) ?
C9 N1 C16 . . 119.67(19) ?
C9 N1 Ge1 . . 120.98(16) ?
C16 N1 Ge1 . . 119.34(14) ?
C9 N2 P1 . . 116.36(16) ?
N2 P1 C5 . . 106.30(11) ?
N2 P1 C1 . . 102.00(10) ?
C5 P1 C1 . . 111.38(11) ?
N2 P1 Ge1 . . 99.90(7) ?
C5 P1 Ge1 . . 103.83(7) ?
C1 P1 Ge1 . . 130.69(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C4 . 1.520(4) ?
C1 C3 . 1.536(4) ?
C1 C2 . 1.542(3) ?
C1 P1 . 1.879(2) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C8 . 1.534(3) ?
C5 C7 . 1.535(3) ?
C5 C6 . 1.535(3) ?
C5 P1 . 1.874(2) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 N2 . 1.312(3) ?
C9 N1 . 1.349(3) ?
C9 C10 . 1.495(3) ?
C10 C11 . 1.385(3) ?
C10 C15 . 1.385(4) ?
C11 C12 . 1.387(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.368(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.378(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.396(4) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.385(4) ?
C16 C21 . 1.390(4) ?
C16 N1 . 1.431(3) ?
C17 C18 . 1.393(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.381(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.373(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.389(4) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
Ge1 N1 . 2.0217(19) ?
Ge1 P1 . 2.4512(6) ?
Ge1 Ge1 2_666 2.5854(5) ?
N2 P1 . 1.673(2) ?
