Chromium(II) Metal-Organic Polyhedra as Highly Porous Materials.
Park, Jinhee; Perry, Zachary; Chen, Ying-Pin; Bae, Jaeyeon; Zhou, Hong-Cai; ACS applied materials & interfaces 9 (2017) 28064–28068; doi:10.1021/acsami.7b09339

data_4514180
_publ_section_title
;
 Chromium(II) Metal-Organic Polyhedra as Highly Porous Materials.
;
_journal_issue                   33
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              28064
_journal_page_last               28068
_journal_paper_doi               10.1021/acsami.7b09339
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         '12*(Cr2 O2) 24*(C19 H24 O4 Si1)'
_chemical_formula_sum            'C456 H576 Cr24 O120 Si24'
_chemical_formula_weight         9899.33
_chemical_name_common            'Cr-3 cub'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   34.230
_cell_length_b                   34.230
_cell_length_c                   48.409(6)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      12.4232
_cell_measurement_theta_min      2.1881
_cell_volume                     56720(7)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type
'Synchrotron at 15-ID Sec of Argonne National Lab'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.2026
_diffrn_reflns_av_sigmaI/netI    0.1720
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            243453
_diffrn_reflns_theta_full        14.16
_diffrn_reflns_theta_max         14.16
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             10368
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         23691
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.1331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+480.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3228
_reflns_number_gt                8038
_reflns_number_total             23691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b09339_si_004.cif
_cod_data_source_block           i4m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        56722(7)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               4514180