Poly[[diaqua(μ~2~-1,4-dioxane-κ^2^<i>O</i>:<i>O</i>')(μ~2~-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)copper(II)] 1,4-dioxane disolvate dihydrate]
Yu, Jing; Zhang, Yi-Feng; Sun, Fu-An; Chen, Qun; Acta Crystallographica Section E 67 (2011) m527–m528; doi:10.1107/S1600536811009755

data_2230051
_publ_section_title
;
 Poly[[diaqua(\m~2~-1,4-dioxane-\k^2^<i>O</i>:<i>O</i>')(\m~2~-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)copper(II)]
 1,4-dioxane disolvate dihydrate]
;
_journal_coeditor_code           JJ2078
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_page_last               m528
_journal_paper_doi               10.1107/S1600536811009755
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C8 F4 O4) (C4 H8 O2) (H2 O)2], 2C4 H8 O2, 2H2 O'
_chemical_formula_moiety         'C12 H12 Cu F4 O8, 2(C4 H8 O2), 2(H2 O)'
_chemical_formula_sum            'C20 H32 Cu F4 O14'
_chemical_formula_weight         636.00
_chemical_name_systematic
;
Poly[[diaqua(\m~2~-1,4-dioxane-\k^2^<i>O</i>:<i>O</i>')(\m~2~-2,3,5,6-
tetrafluorobenzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)copper(II)]
1,4-dioxane disolvate dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.634(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.654(2)
_cell_length_b                   11.253(3)
_cell_length_c                   16.126(4)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.56
_cell_volume                     1369.4(6)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7646
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1255P)^2^+0.7817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                2011
_reflns_number_total             2536
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230051
_cod_database_fobs_code          2230051