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_7239526
_publ_section_title
;
 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 I13.5 N42 O12'
_chemical_formula_weight         4881.43
_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                   27.6501(3)
_cell_length_b                   27.6501(3)
_cell_length_c                   27.6501(3)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      62.3483
_cell_measurement_theta_min      3.1940
_cell_volume                     21139.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16597
_diffrn_reflns_theta_full        62.43
_diffrn_reflns_theta_max         62.43
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    16.600
_exptl_absorpt_correction_T_max  0.2876
_exptl_absorpt_correction_T_min  0.1360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Oxtahedral
_exptl_crystal_F_000             9390
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.114
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.379
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+620.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.2882
_reflns_number_gt                3605
_reflns_number_total             5566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta11157a.txt
_cod_data_source_block           1b
_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 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_original_formula_sum        'C156 H132 Cu6 I13.50 N42 O12'
_cod_database_code               7239526