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_7031226
_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         'C36 H26 Cl4 Cu2 N4 O8'
_chemical_formula_sum            'C36 H26 Cl4 Cu2 N4 O8'
_chemical_formula_weight         911.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.8956(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.73300(19)
_cell_length_b                   19.3651(6)
_cell_length_c                   10.39958(19)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      6.39
_cell_volume                     1865.28(8)
_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    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0861
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20692
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.534
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.920
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                2569
_reflns_number_total             3408
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt00258j2.cif
_cod_data_source_block           MeFBA-Cu-Pz
_cod_original_cell_volume        1865.29(8)
_cod_database_code               7031226