Toward "metalloMOFzymes": Metal-Organic Frameworks with Single-Site Metal Catalysts for Small-Molecule Transformations.
Cohen, Seth M.; Zhang, Zhenjie; Boissonnault, Jake A.; Inorganic chemistry 55 (2016) 7281–7290; doi:10.1021/acs.inorgchem.6b00828

data_4347988
_publ_section_title
;
 Toward &quot;metalloMOFzymes&quot;: Metal-Organic Frameworks with
 Single-Site Metal Catalysts for Small-Molecule Transformations.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7281
_journal_page_last               7290
_journal_paper_doi               10.1021/acs.inorgchem.6b00828
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C28 H29.5 N4 O8'
_chemical_formula_weight         550.06
_chemical_name_common            SQ1
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                87.1034(13)
_cell_angle_beta                 87.0287(14)
_cell_angle_gamma                73.1174(13)
_cell_formula_units_Z            2
_cell_length_a                   6.98900(10)
_cell_length_b                   11.5447(2)
_cell_length_c                   17.1361(3)
_cell_measurement_reflns_used    47.03
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      2.58
_cell_volume                     1320.36(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.857
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_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1(Bruker,2004)
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             579
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                3464
_reflns_number_total             4674
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b00828_si_001.cif
_cod_data_source_block           SQ1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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      P-1
_cod_original_formula_sum        'C28 H29.50 N4 O8'
_cod_database_code               4347988