An Acyclic Zincagermylene: Rapid Activation of Dihydrogen at Sub-Ambient Temperature
Juckel, Martin; Hicks, Jamie; Jiang, Dandan; Zhao, Lili; Frenking, Gernot; Jones, Cameron; Chemical Communications  (2017) –; doi:10.1039/C7CC08430G

data_7120859
_publ_section_title
;
 An Acyclic Zincagermylene: Rapid Activation of Dihydrogen at Sub-Ambient
 Temperature
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC08430G
_journal_year                    2017
_chemical_formula_sum            'C71 H95 B Ge N4 Si2 Zn'
_chemical_formula_weight         1209.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                82.02(3)
_cell_angle_beta                 88.06(3)
_cell_angle_gamma                65.04(3)
_cell_formula_units_Z            2
_cell_length_a                   12.899(3)
_cell_length_b                   15.071(3)
_cell_length_c                   19.496(4)
_cell_measurement_reflns_used    12638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.01
_cell_volume                     3401.5(15)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71090
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57853
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12638
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+4.2368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                9988
_reflns_number_total             12638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc08430g2.cif
_cod_data_source_block           cmpd3
_cod_original_cell_volume        3401.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120859