Cadmium Compounds with an [N<sub>3</sub>C] Atrane Motif: Evidence for the Generation of a Cadmium Hydride Species.
Chakrabarti, Neena; Ruccolo, Serge; Parkin, Gerard; Inorganic chemistry 55 (2016) 12105–12109; doi:10.1021/acs.inorgchem.6b02196

data_4349256
_publ_section_title
;
 Cadmium Compounds with an [N<sub>3</sub>C] Atrane Motif: Evidence for the
 Generation of a Cadmium Hydride Species.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12105
_journal_page_last               12109
_journal_paper_doi               10.1021/acs.inorgchem.6b02196
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C17 H13 Cd N3 O2 S3'
_chemical_formula_weight         499.88
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 120.2053(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9718(15)
_cell_length_b                   9.0439(8)
_cell_length_c                   14.831(2)
_cell_measurement_reflns_used    7303
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.69
_cell_volume                     1851.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         2.693
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.7816
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.170
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_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5617
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0410
_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/[\s^2^(Fo^2^)+(0.0631P)^2^+0.7114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1201
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3853
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            o2s10_SR.cif
_cod_data_source_block           s4
_cod_original_cell_volume        1851.5(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4349256
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              19793
_shelx_hkl_checksum              7244