Poly[bis(ethanol)(μ~4~-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato)cadmium]
Ko, Nakeun; Kim, Jaheon; Acta Crystallographica Section E 69 (2013) m577–m578; doi:10.1107/S1600536813026287

data_2238820
_publ_section_title
;
 Poly[bis(ethanol)(\m~4~-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato)cadmium]
;
_journal_coeditor_code           XU5740
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m577
_journal_page_last               m578
_journal_paper_doi               10.1107/S1600536813026287
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C8 F4 O4) (C2 H6 O1)2]'
_chemical_formula_moiety         'C12 H12 Cd F4 O6'
_chemical_formula_sum            'C12 H12 Cd F4 O6'
_chemical_formula_weight         440.61
_chemical_name_systematic
;
Poly[bis(ethanol)(\m~4~-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato)cadmium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.0910(10)
_cell_angle_beta                 100.6370(10)
_cell_angle_gamma                102.2750(10)
_cell_formula_units_Z            1
_cell_length_a                   4.8367(3)
_cell_length_b                   9.0903(6)
_cell_length_c                   9.4078(6)
_cell_measurement_reflns_used    2269
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.365
_cell_volume                     369.95(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2308
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.1686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1569
_reflns_number_total             1576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5740.cif
_cod_data_source_block           I
_cod_database_code               2238820