Hierarchical symmetry transfer and flexible charge matching in five [M(phen)3]2+directed iodoargentates with 1 to 3D frameworks
Yu, Tanlai; Fu, Yangbo; Wang, Yilin; Hao, Pengfei; Shen, Junju; Fu, Yunlong; CrystEngComm 17 (2015) 8752–; doi:10.1039/C5CE01692D

data_7223000
_publ_section_title
;
 Hierarchical symmetry transfer and flexible charge matching in five
 [M(phen)3]2+directed iodoargentates with 1 to 3D frameworks
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8752
_journal_paper_doi               10.1039/C5CE01692D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Ag14 I17, 2(C36 H24 Co N6), 15(H2 O)'
_chemical_formula_sum            'C72 H78 Ag13 Co2 I17 N12 O15'
_chemical_formula_weight         5028.93
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7105(5)
_cell_length_b                   22.7105(5)
_cell_length_c                   22.7105(5)
_cell_measurement_reflns_used    1199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.0710
_cell_measurement_theta_min      3.3350
_cell_volume                     11713.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11489
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.597
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.264
_refine_ls_abs_structure_details
;
 Flack x determined using 875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     694
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.479
_reflns_friedel_fraction_full    0.548
_reflns_friedel_fraction_max     0.559
_reflns_number_gt                3603
_reflns_number_total             6113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01692d2.cif
_cod_data_source_block           yu
_cod_depositor_comments
'Adding full bibliography for 7222998--7223004.cif.'
_cod_original_cell_volume        11713.4(8)
_cod_database_code               7223000
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.643
_shelxl_version_number           2014-3
_shelx_res_checksum              71216