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_4346276
_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 Cl2 Cu N O4'
_chemical_formula_sum            'C16 H10 Cl2 Cu N O4'
_chemical_formula_weight         414.71
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-27
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 122.3890(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.4051(6)
_cell_length_b                   9.7641(3)
_cell_length_c                   12.2367(4)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    110
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      4.28
_cell_volume                     1655.16(10)
_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      110
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0779
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5894
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.200
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1942P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3324
_reflns_number_gt                954
_reflns_number_total             1590
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b01168_si_002.cif
_cod_data_source_block           Crystal1
_cod_original_cell_volume        1655.15(10)
_cod_database_code               4346276