Gas and Liquid Phase Adsorption in Isostructural Cu3[biaryltricarboxylate]2 Microporous Coordination Polymers
Tae-Hong Park; Katie A. Cychosz; Antek G. Wong-Foy; Anne Dailly; Adam J. Matzger; Chem.Commun. 47 (2011) 1452–; doi:10.1039/c0cc03482g

data_7105890
_publ_section_title
;
 Gas and Liquid Phase Adsorption in Isostructural
 Cu3[biaryltricarboxylate]2 Microporous Coordination Polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              1452
_journal_paper_doi               10.1039/c0cc03482g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C28 H16 Cu3 N2 O14'
_chemical_formula_sum            'C28 H16 Cu3 N2 O14'
_chemical_formula_weight         795.07
_chemical_name_common            UMCM-150N1
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.2056(3)
_cell_length_b                   18.2056(3)
_cell_length_c                   40.6655(7)
_cell_measurement_reflns_used    30394
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      6.53
_cell_volume                     11672.6(3)
_computing_cell_refinement       FS-Process
_computing_data_collection       'CrystalClear (Version 4.0)'
_computing_data_reduction        'CrystalClear (Version 4.0) '
_computing_molecular_graphics    'CrystalStructure (Version 4.0)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47715
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.

;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+4.9535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                3073
_reflns_number_total             3824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03482G.TXT
_cod_data_source_block           UMCM-150N1
_cod_original_cell_volume        11672.6(4)
_cod_database_code               7105890