Accumulation of versatile iodine species by a porous hydrogen-bonding Cu(ii) coordination framework
Fu, Lei; Liu, Yu; Pan, Mei; Kuang, Xiao-Jun; Yan, Cheng; Li, Kang; Wei, Shi-Chao; Su, Cheng-Yong; Journal of Materials Chemistry A 1 (2013) 8575–; doi:10.1039/c3ta11157a

data_7239527
_publ_section_title
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 Accumulation of versatile iodine species by a porous hydrogen-bonding
 Cu(ii) coordination framework
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8575
_journal_paper_doi               10.1039/c3ta11157a
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C156 H132 Cu6 I9 N42 O12'
_chemical_formula_weight         4310.38
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.6270(2)
_cell_length_b                   27.6270(2)
_cell_length_c                   27.6270(2)
_cell_measurement_temperature    153(2)
_cell_volume                     21086.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_sigmaI/netI    0.2352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11810
_diffrn_reflns_theta_full        61.66
_diffrn_reflns_theta_max         61.66
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    11.460
_exptl_absorpt_correction_T_max  0.3936
_exptl_absorpt_correction_T_min  0.2077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             8436
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.2380
_refine_ls_R_factor_gt           0.1589
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3242
_refine_ls_wR_factor_ref         0.3631
_reflns_number_gt                1800
_reflns_number_total             5330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta11157a.txt
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7239527