Air and water stable germacarbonyl compounds
Mahawar, Pritam; Shukla, Pratima; Chandra Joshi, Prakash; Singh, Dharmendra; Kumar, Hemant; Mukherjee, Goutam; Nagendran, Selvarajan; Chemical Science 13 (2022) 12382–12388; doi:10.1039/D2SC01869A

data_1567686
_publ_section_title
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 Air and water stable germacarbonyl compounds
;
_journal_issue                   42
_journal_name_full               'Chemical Science'
_journal_page_first              12382
_journal_page_last               12388
_journal_paper_doi               10.1039/D2SC01869A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C78 H98 Cu2 Ge2 I2 N6 S2 Si4'
_chemical_formula_sum            'C78 H98 Cu2 Ge2 I2 N6 S2 Si4'
_chemical_formula_weight         1822.22
_chemical_name_systematic        (DPMGe(S)N(TMS)2CuI)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-06-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.327(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.947(2)
_cell_length_b                   12.306(2)
_cell_length_c                   23.936(4)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    278(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.21
_cell_volume                     4108.1(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      278.0
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9901
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            159619
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9901
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.70
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.9173.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.7830
_refine_diff_density_min         -0.7928
_refine_diff_density_rms         0.1142
_refine_ls_d_res_high            0.7447
_refine_ls_d_res_low             11.9677
_refine_ls_goodness_of_fit_ref   1.0776
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0776
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+4.2481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                7914
_reflns_number_total             10306
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2sc01869a2.cif
_cod_data_source_block           PM397_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1567676--1567686.cif.'
_cod_original_cell_volume        4107.9(12)
_cod_database_code               1567686
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C18(H18),
 C22(H22), C23(H23), C28(H28), C30(H30)
1.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C17(H17a,H17b,H17c), C20(H20a,H20b,H20c), C26(H26a,H26b,
 H26c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c),
 C39(H39a,H39b,H39c)
;
_olex2_submission_special_instructions 'No special instructions were received'