Germylene Stabilized Group 12 Metal Complexes and their Reactivity with Chalcogens
Selvarajan, Nagendran; Sinhababu, Soumen; Sharma, Mahendra Kumar; Mahawar, Pritam; Kaur, Supreet; Singh, Vivek Kumar; Paliwal, Akhil; Yadav, Dhirendra; Kashyap, Hemant K.; Dalton Transactions  (2019) –; doi:10.1039/C8DT04589E

data_7701278
_publ_section_title
;
 Germylene Stabilized Group 12 Metal Complexes and their Reactivity with
 Chalcogens
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04589E
_journal_year                    2019
_chemical_formula_moiety         'C36 H60 Cl4 Ge2 N4 Se2 Zn2'
_chemical_formula_sum            'C36 H60 Cl4 Ge2 N4 Se2 Zn2'
_chemical_formula_weight         1124.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-08-30 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                87.685(4)
_cell_angle_beta                 79.561(5)
_cell_angle_gamma                75.846(5)
_cell_formula_units_Z            1
_cell_length_a                   10.268(2)
_cell_length_b                   11.193(2)
_cell_length_c                   12.837(3)
_cell_measurement_reflns_used    619
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      2.40
_cell_volume                     1406.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7145
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.600
_exptl_transmission_factor_min   0.374
_platon_squeeze_details
;
;
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             4874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04589e2.cif
_cod_data_source_block           sb141m
_cod_database_code               7701278
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.600
_shelxl_version_number           2014-3
_shelx_res_checksum              19150