Poly[(μ-pentafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')(pentafluorobenzoato-κ<i>O</i>)(μ-pyrazine-κ^2^<i>N</i>:<i>N</i>')copper(II)]: a coordination polymer linked into a three-dimensional network by intermolecular C—H···F—C interactions
Han, Li-Juan; Kong, Ya-Jie; Acta Crystallographica Section C 70 (2014) 1017–1020; doi:10.1107/S2053229614021536

data_2019693
_publ_section_title
;
 Poly[(\m-pentafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')(pentafluorobenzoato-\k<i>O</i>)(\m-pyrazine-\k^2^<i>N</i>:<i>N</i>')copper(II)]:
 a coordination polymer linked into a three-dimensional network by
 intermolecular C---H&#x00B7;&#x00B7;&#x00B7;F---C interactions
;
_journal_coeditor_code           DT3026
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1017
_journal_page_last               1020
_journal_paper_doi               10.1107/S2053229614021536
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C7 F5 O2)2 (C4 H4 N2)]'
_chemical_formula_moiety         'C18 H4 Cu F10 N2 O4'
_chemical_formula_sum            'C18 H4 Cu F10 N2 O4'
_chemical_formula_weight         565.77
_chemical_name_systematic
Poly[[(\m-pentafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')(pentafluorobenzoato-\k<i>O</i>)(\m-pyrazine-\k^2^<i>N</i>:<i>N</i>'</i>)copper(II)]:
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                89.784(3)
_cell_angle_beta                 89.654(3)
_cell_angle_gamma                86.678(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8100(12)
_cell_length_b                   13.095(3)
_cell_length_c                   15.366(4)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.65
_cell_volume                     966.2(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0703P)^2^+0.4449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3041
_reflns_number_total             3380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3026sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019692--2019693.cif.'
_cod_database_code               2019693
_cod_database_fobs_code          2019693