Poly[[(methanol)(μ~4~-2,4,5,6-tetrafluorobenzene-1,3-dicarboxylato)copper(II)] methanol monosolvate]
Yan, Dan; Duan, Qian; Acta Crystallographica Section E 68 (2012) m768–m769; doi:10.1107/S1600536812020740

data_2235188
_publ_section_title
;
 Poly[[(methanol)(\m~4~-2,4,5,6-tetrafluorobenzene-1,3-dicarboxylato)copper(II)]
 methanol monosolvate]
;
_journal_coeditor_code           PK2400
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m768
_journal_page_last               m769
_journal_paper_doi               10.1107/S1600536812020740
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C8 F4 O4) (C H4 O)], C H4 O'
_chemical_formula_moiety         'C9 H4 Cu F4 O5, C H4 O'
_chemical_formula_sum            'C10 H8 Cu F4 O6'
_chemical_formula_weight         363.70
_chemical_name_systematic
;
Poly[[(methanol)(\m~4~-2,4,5,6-tetrafluorobenzene-1,3-
dicarboxylato)copper(II)] methanol monosolvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6542(7)
_cell_length_b                   12.1882(10)
_cell_length_c                   12.4272(10)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.35
_cell_volume                     1296.78(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8122
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.7146
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+1.2274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                2365
_reflns_number_total             2575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2400.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235188
_cod_database_fobs_code          2235188