Crystal structures, CO2 adsorption, and dielectric properties of [Cu(ii)2(R-benzoate)4(pyrazine)]∞polymers (R = m-F, 2,3-F2, m-Cl, and m-CH3).
Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Takeda, Sadamu; Akutagawa, Tomoyuki; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9081–9089; doi:10.1039/c4dt00258j

data_7031225
_publ_section_title
;
 Crystal structures, CO2 adsorption, and dielectric properties of
 [Cu(ii)2(R-benzoate)4(pyrazine)]\\infty polymers (R = m-F, 2,3-F2, m-Cl,
 and m-CH3).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9081
_journal_page_last               9089
_journal_paper_doi               10.1039/c4dt00258j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H38 Cu2 N4 O8'
_chemical_formula_sum            'C40 H38 Cu2 N4 O8'
_chemical_formula_weight         829.85
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            8
_cell_length_a                   19.765(3)
_cell_length_b                   38.589(6)
_cell_length_c                   9.7390(15)
_cell_measurement_temperature    100
_cell_volume                     7428(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9885
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3424.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1778 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.043(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0215P)^2^+4.1928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                3760
_reflns_number_total             3922
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt00258j2.cif
_cod_data_source_block           kt005a
_cod_database_code               7031225