Distortions of a flexible metal-organic framework from substituted pendant ligands
Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.; Acta Crystallographica Section B 70 (2014) 11–18; doi:10.1107/S2052520613027224

data_2105725
_publ_section_title
;
 Distortions of a flexible metal-organic framework from substituted
 pendant ligands
;
_journal_coeditor_code           BI5024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S2052520613027224
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C17 H11 Co N O5, 0.25(O)'
_chemical_formula_sum            'C17 H11.5 Co N O5.25'
_chemical_formula_weight         372.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
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_cell_length_c                   11.906(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1542(2)
_computing_cell_refinement       CrystalClear-SM
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_computing_data_reduction        CrystalClear-SM
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
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_computing_structure_solution    SHELXL-2013
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_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku AFC12 Saturn CCD'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -9
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_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM (Rigaku, 2011)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       needle
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.25
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_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+15.6918P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5024sup1.cif
_cod_data_source_block           Co-BDC-isoquiniline
_cod_original_formula_sum        'C17 H11.50 Co N O5.25'
_cod_database_code               2105725
_shelxl_version_number           .2013