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_7123485
_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, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H56 Ag4 Cl4 N6 O12 P4'
_chemical_formula_weight         1750.26
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-18 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.578(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.2415(8)
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_cell_length_c                   19.6699(5)
_cell_measurement_reflns_used    6094
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      77.1510
_cell_measurement_theta_min      3.2880
_cell_volume                     6660.7(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17036
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.443
_diffrn_reflns_theta_min         3.442
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.806
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1597P)^2^+16.6144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5721
_reflns_number_total             7008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01711a2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7123485
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.262
_shelx_res_checksum              64012
_shelx_hkl_checksum              30432