CO Binding at a Four-Coordinate Cobaltous Porphyrin Site in a Metal-Organic Framework: Structural, EPR, and Gas Adsorption Analysis.
Gallagher, Audrey T.; Malliakas, Christos D.; Harris, T. David; Inorganic chemistry 56 (2017) 4655–4662; doi:10.1021/acs.inorgchem.7b00292

data_4345635
_publ_section_title
;
 CO Binding at a Four-Coordinate Cobaltous Porphyrin Site in a
 Metal-Organic Framework: Structural, EPR, and Gas Adsorption Analysis.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4655
_journal_page_last               4662
_journal_paper_doi               10.1021/acs.inorgchem.7b00292
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C150 H72 Co3 N12 O70 Zr12'
_chemical_formula_weight         4433.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.399(6)
_cell_length_b                   38.399(6)
_cell_length_c                   38.399(6)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    8
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_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      8
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_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       2
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2819
_diffrn_reflns_theta_full        20.78
_diffrn_reflns_theta_max         20.93
_diffrn_reflns_theta_min         1.3
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.5201
_exptl_crystal_description       cube
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_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.246
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.0375
_refine_ls_shift/su_mean         0.0083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                1613
_reflns_number_total             2590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic7b00292_si_002.cif
_cod_data_source_block           PCN224CoCO_8K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345635--4345637.cif.
;
_cod_original_cell_volume        56618(14)
_cod_original_sg_symbol_Hall     '-I 4;2;3'
_cod_database_code               4345635