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_2020780
_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)]'
_chemical_formula_moiety         'C24 H10 Cd F10 N2 O5'
_chemical_formula_sum            'C24 H10 Cd F10 N2 O5'
_chemical_formula_weight         708.74
_chemical_name_systematic
<i>catena</i>-Poly[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(2,3,4,5,6-pentafluorobenzoato-\k<i>O</i>)cadmium(II)]-\m-2,3,4,5,6-pentafluorobenzoato-\k^2^<i>O</i>:<i>O</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.696(2)
_cell_angle_gamma                90
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_cell_length_a                   12.9134(17)
_cell_length_b                   21.035(3)
_cell_length_c                   9.1946(12)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.42
_cell_volume                     2492.4(6)
_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)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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  0.0455
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27341
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.027
_diffrn_reflns_theta_min         1.580
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+1.3218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                4563
_reflns_number_total             5768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3088sup1.cif
_cod_data_source_block           1
_cod_database_code               2020780
_shelx_hkl_checksum              63636
_shelx_res_checksum              23514
_cod_database_fobs_code 2020780