<i>catena</i>-Poly[[(diaquacalcium)-bis(μ-2-fluorobenzoato)-1':1κ^3^<i>O</i>:<i>O</i>,<i>O</i>';1:1''κ^3^<i>O</i>,<i>O</i>':<i>O</i>] 2,2'-bipyridine hemisolvate]
Zhang, Bi-Song; Lin, Jian-Li; Jin, Xiu-Fang; Huang, Rong; Luo, Ling-Ling; Acta Crystallographica Section E 68 (2012) m55–m56; doi:10.1107/S1600536811053311

data_2233277
_publ_section_title
;
 <i>catena</i>-Poly[[(diaquacalcium)-bis(\m-2-fluorobenzoato)-1':1\k^3^<i>O</i>:<i>O</i>,<i>O</i>';1:1''\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
 2,2'-bipyridine hemisolvate]
;
_journal_coeditor_code           RK2307
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m55
_journal_page_last               m56
_journal_paper_doi               10.1107/S1600536811053311
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ca (C7 H4 F O2)2 (H2 O)2], 0.5C10 H8 N2'
_chemical_formula_moiety         'C14 H12 Ca F2 O6, 0.5(C10 H8 N2)'
_chemical_formula_sum            'C19 H16 Ca F2 N O6'
_chemical_formula_weight         432.41
_chemical_name_systematic
;
<i>catena</i>-Poly[[(diaquacalcium)-bis(\m-2-fluorobenzoato)-\
1':1\k^3^<i>O</i>:<i>O</i>,<i>O</i>';1:1''\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
2,2'-bipyridine hemisolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.68(3)
_cell_angle_beta                 104.33(3)
_cell_angle_gamma                92.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9063(16)
_cell_length_b                   10.212(2)
_cell_length_c                   12.147(2)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.22
_cell_volume                     944.4(3)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2002)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0710P)^2^+2.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                2136
_reflns_number_total             3306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2307.cif
_cod_data_source_block           I
_cod_database_code               2233277
_cod_database_fobs_code          2233277