Reactions of In‒Zn Bonds with Organic Azides: Products that Result from Hetero- and Homo-bimetallic Behaviour
Anker, Mathew David; Altaf, Yasir; Lein, Matthias; Coles, Martyn P.; Dalton Transactions  (2019) –; doi:10.1039/C9DT03990B

data_7701397
_publ_section_title
;
 Reactions of In--Zn Bonds with Organic Azides: Products that Result from
 Hetero- and Homo-bimetallic Behaviour
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03990B
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C69 H97 In N10 O Si2 Zn, C7 H8'
_chemical_formula_sum            'C76 H105 In N10 O Si2 Zn'
_chemical_formula_weight         1411.06
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-10-17T14:56:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-17 deposited with the CCDC.    2019-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.674(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7677(5)
_cell_length_b                   12.29108(17)
_cell_length_c                   24.7771(4)
_cell_measurement_reflns_used    13681
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      72.153
_cell_measurement_theta_min      4.024
_cell_measurement_wavelength     1.54184
_cell_volume                     7575.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.6786
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0495506
_diffrn_orient_matrix_UB_12      0.0751285
_diffrn_orient_matrix_UB_13      0.0184329
_diffrn_orient_matrix_UB_21      0.0368383
_diffrn_orient_matrix_UB_22      -0.0989414
_diffrn_orient_matrix_UB_23      0.0242187
_diffrn_orient_matrix_UB_31      0.0046344
_diffrn_orient_matrix_UB_32      -0.0169678
_diffrn_orient_matrix_UB_33      -0.0595697
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22940
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        66.4915
_diffrn_reflns_theta_max         66.5979
_diffrn_reflns_theta_min         3.5536
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'intense orange'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2984.0
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.312(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     802
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+40.7102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                8860
_reflns_number_total             9157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03990b2.cif
_cod_data_source_block           Compound-7
_cod_database_code               7701397