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_7223003
_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         '3(Ag8 I11), 4(C36 H24 Co N6), 2(H2 O)'
_chemical_formula_sum            'C144 H100 Ag24 Co4 I33 N24 O2'
_chemical_formula_weight         9210.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
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2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   14.8402(4)
_cell_length_b                   14.8402(4)
_cell_length_c                   24.9918(8)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    293(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_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
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_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_number            10820
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.864
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.132
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4133
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.365
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_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1311P)^2^+80.2899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2522
_reflns_number_total             3209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01692d2.cif
_cod_data_source_block           yu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222998--7223004.cif.
;
_cod_original_cell_volume        4766.6(3)
_cod_database_code               7223003
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.641
_shelxl_version_number           2014-3
_shelx_res_checksum              27435