Syntheses, crystal structures, and optical properties of polymeric iodoargentates containing transition metal-complexes with aromatic ligands
Zheng, Wei; Gao, Yan; Chen, NianNian; Wu, Bing; Jia, Dingxian; Zhao, Shengxian; Inorganica Chimica Acta 510 (2020) 119762–; doi:10.1016/j.ica.2020.119762

data_1564409
_publ_section_title
;
 Syntheses, crystal structures, and optical properties of polymeric
 iodoargentates containing transition metal-complexes with aromatic
 ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119762
_journal_paper_doi               10.1016/j.ica.2020.119762
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C26 H30 Ag5 I7 N6 O2 Zn'
_chemical_formula_sum            'C26 H30 Ag5 I7 N6 O2 Zn'
_chemical_formula_weight         1951.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.664(3)
_cell_length_b                   14.164(3)
_cell_length_c                   23.592(5)
_cell_measurement_reflns_used    15735
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0043
_cell_volume                     4565.9(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    7.383
_exptl_absorpt_correction_T_max  0.3199
_exptl_absorpt_correction_T_min  0.1196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.839
_exptl_crystal_description       Block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+25.1625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6839
_reflns_number_total             8340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cifofcompound3.cif
_cod_data_source_block           SHELXL
_cod_database_code               1564409
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.320
_shelx_res_checksum              67466
_shelx_hkl_checksum              22046