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_7223001
_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 Cu N6), 2(H2 O)'
_chemical_formula_sum            'C144 H100 Ag24 Cu4 I33 N24 O2'
_chemical_formula_weight         9229.21
_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'
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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
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_cell_formula_units_Z            1
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_cell_measurement_temperature    293(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_reflns_av_R_equivalents  0.0590
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_diffrn_reflns_laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.999
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.193
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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            blue
_exptl_crystal_density_diffrn    3.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4141
_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.060
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3225
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.1696
_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^)+(0.0879P)^2^+1235.6775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3761
_refine_ls_wR_factor_ref         0.4104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2046
_reflns_number_total             3225
_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        4788.2(18)
_cod_database_code               7223001
_shelx_estimated_absorpt_t_min   0.266
_shelx_estimated_absorpt_t_max   0.639
_shelxl_version_number           2014-3
_shelx_res_checksum              3525