Polymorphism of metal-organic frameworks: direct comparison of structures and theoretical N2-uptake of topological pto- and tbo-isomers
Nianyong Zhu; Matthew J. Lennox; Tina Duren; Wolfgang Schmitt; Chem.Commun. 50 (2014) 4207–; doi:10.1039/C3CC49829H

data_7112224
_publ_section_title
;
 Polymorphism of metal-organic frameworks: direct comparison of structures
 and theoretical N2-uptake of topological pto- and tbo-isomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              4207
_journal_paper_doi               10.1039/C3CC49829H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C66 H36 Cu3 O15'
_chemical_formula_sum            'C66 H36 Cu3 O15'
_chemical_formula_weight         1259.57
_chemical_name_systematic
;

 ?

;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_volume                     80939(6)
_computing_cell_refinement       'SAINT V7.68A integration software'
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_computing_data_reduction        'SAINT V7.68A integration software'
_computing_molecular_graphics    Diamond
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_diffrn_ambient_temperature      220(2)
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_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0826
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_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.467
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_diffrn_source                   'IuS microfocus source'
_exptl_absorpt_coefficient_mu    0.532
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction

;
_exptl_crystal_colour            blue
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_exptl_crystal_size_max          0.40
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_platon_squeeze_details
;

;
_refine_diff_density_max         0.505
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_refine_ls_number_reflns         34233
_refine_ls_number_restraints     12
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_refine_ls_R_factor_all          0.1219
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                16444
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc49829h2.cif
_cod_data_source_block           TCM-4'
_cod_database_code               7112224
_shelxl_version_number           2013-4