Two cadmium(II) fluorous coordination compounds tuned by different bipyridines
Kong, Ya-Jie; Li, Peng; Han, Li-Juan; Fan, Lu-Tong; Li, Peng-Peng; Yin, Shuang; Acta Crystallographica Section C 73 (2017) 424–429; doi:10.1107/S2053229617006003

data_2020781
_publ_section_title
;
 Two cadmium(II) fluorous coordination compounds tuned by different
 bipyridines
;
_journal_coeditor_code           OV3088
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              424
_journal_page_last               429
_journal_paper_doi               10.1107/S2053229617006003
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd (C7 F5 O2)2 (C10 H8 N2) (H2 O1)2]'
_chemical_formula_moiety         'C24 H12 Cd F10 N2 O6'
_chemical_formula_sum            'C24 H12 Cd F10 N2 O6'
_chemical_formula_weight         726.76
_chemical_name_systematic
<i>catena</i>-Poly[[diaquabis(2,3,4,5,6-pentafluorobenzoato-\k<i>O</i>)cadmium(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>]
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 106.639(3)
_cell_angle_gamma                90
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_cell_length_a                   21.402(5)
_cell_length_b                   11.711(2)
_cell_length_c                   10.955(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.58
_cell_volume                     2630.8(9)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
XP (Sheldrick, 1998)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.800
_diffrn_reflns_theta_min         1.986
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3071
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.601
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0431P)^2^+3.3658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2822
_reflns_number_total             3071
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              76607
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_cod_database_fobs_code 2020781