Structural flexibilities and gas adsorption properties of one-dimensional copper(II) polymers with paddle-wheel units by modification of benzoate ligands.
Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Takeda, Sadamu; Akutagawa, Tomoyuki; Inorganic chemistry 54 (2015) 9423–9431; doi:10.1021/acs.inorgchem.5b01168

data_4346277
_publ_section_title
;
 Structural flexibilities and gas adsorption properties of one-dimensional
 copper(II) polymers with paddle-wheel units by modification of benzoate
 ligands.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9423
_journal_page_last               9431
_journal_paper_doi               10.1021/acs.inorgchem.5b01168
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C16 H10 Br2 Cu N O4'
_chemical_formula_sum            'C16 H10 Br2 Cu N O4'
_chemical_formula_weight         503.61
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   18.4317(4)
_cell_length_b                   18.4317(4)
_cell_length_c                   19.5866(4)
_cell_measurement_reflns_used    8919
_cell_measurement_temperature    112
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.29
_cell_volume                     6654.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38255
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.676
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3904.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         6.340
_refine_diff_density_min         -0.990
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2946 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     127
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1970P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                4101
_reflns_number_total             6102
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b01168_si_002.cif
_cod_data_source_block           pBrBACuPz4
_cod_original_cell_volume        6654.1(3)
_cod_database_code               4346277