Novel silver-phosphine coordination polymers incorporating a Wurster’s Blue - like radical cation with enhanced photoelectric properties
Yang, Mei; Wu, Xin-Yi; Wang, Hui-Fang; Young, david James; Ren, Zhi-Gang; Lang, Jian-Ping; Chemical Communications  (2019) –; doi:10.1039/C9CC01711A

data_7123484
_publ_section_title
;
 Novel silver-phosphine coordination polymers incorporating a
 Wurster&#x2019;s Blue - like radical cation with enhanced photoelectric
 properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01711A
_journal_year                    2019
_chemical_formula_moiety         'C58 H52 Ag4 N6 O12 P4'
_chemical_formula_sum            'C58 H52 Ag4 N6 O12 P4'
_chemical_formula_weight         1580.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-21 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.096(2)
_cell_length_b                   23.934(5)
_cell_length_c                   11.876(2)
_cell_measurement_reflns_used    10733
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5165
_cell_measurement_theta_min      3.0572
_cell_volume                     2982.8(11)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14194
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.132
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Dark-cyan
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       Block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4621
_reflns_number_total             6791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01711a2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2982.8(12)
_cod_database_code               7123484
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.758
_shelx_res_checksum              22078
_shelx_hkl_checksum              48267