A New Systematic Construction of Novel Three-Dimensional Spin Crossover Coordination Polymers Based on the [AgI2(CN)3] Building Unit
Kosone, Takashi; Okuda, Syogo; Kawata, Masaya; Arai, Shunsuke; Kosuge, Ryota; Kawasaki, Takeshi; ACS Omega  (2021) –; doi:10.1021/acsomega.1c00892

data_4518639
_publ_section_title
;
 A New Systematic Construction of Novel Three-Dimensional Spin Crossover
 Coordination Polymers Based on the [AgI2(CN)3] Building Unit
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c00892
_journal_year                    2021
_chemical_formula_sum            'C17 H12 Ag3 Br2 Fe N7'
_chemical_formula_weight         853.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.1156(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7439(7)
_cell_length_b                   13.6462(8)
_cell_length_c                   14.0322(8)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      29.0712
_cell_measurement_theta_min      2.2090
_cell_volume                     2394.5(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_number            3466
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.366
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.537
_refine_diff_density_min         -1.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0447
_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^)+(0.1000P)^2^+0.6820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                2814
_reflns_number_total             3466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Fe_3Br5Me_Ag_296K.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17 H12 Ag3 Fe Br2 N7'
_cod_database_code               4518639
_shelx_res_checksum              11249
_shelx_hkl_checksum              48761