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_7223002
_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 Cd N6), 15(H2O)'
_chemical_formula_sum            'C72 H78 Ag14 Cd2 I17 N12 O15'
_chemical_formula_weight         5243.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 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                   22.9931(2)
_cell_length_b                   22.9931(2)
_cell_length_c                   22.9931(2)
_cell_measurement_reflns_used    1605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4540
_cell_measurement_theta_min      3.3000
_cell_volume                     12156.05(18)
_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      293(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  0.0264
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5893
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         2.801
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91759
_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    2.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.292
_refine_diff_density_min         -4.318
_refine_diff_density_rms         0.371
_refine_ls_abs_structure_details
;
 Flack x determined using 709 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1750P)^2^+50.8762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2676
_reflns_Friedel_coverage         0.582
_reflns_friedel_fraction_full    0.672
_reflns_friedel_fraction_max     0.680
_reflns_number_gt                2439
_reflns_number_total             3402
_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        12156.1(3)
_cod_database_code               7223002
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.339
_shelxl_version_number           2014-3
_shelx_res_checksum              22852