Tetraaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')magnesium(II) bis(4-fluorobenzoate)
Zhang, Bi-Song; Qiu, Jian-Ping; Liu, Li-Hua; Xu, Wei; Acta Crystallographica Section E 66 (2010) m1624–; doi:10.1107/S1600536810047690

data_2228453
_publ_section_title
;
 Tetraaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')magnesium(II)
 bis(4-fluorobenzoate)
;
_journal_coeditor_code           KP2287
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1624
_journal_paper_doi               10.1107/S1600536810047690
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (C10 H8 N2) (H2 O)4] (C7 H4 F O2)2'
_chemical_formula_moiety         'C10 H16 Mg N2 O4 2+, 2(C7 H4 F O2 -)'
_chemical_formula_sum            'C24 H24 F2 Mg N2 O8'
_chemical_formula_weight         530.76
_chemical_name_systematic
;
Tetraaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')magnesium(II)
bis(4-fluorobenzoate)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.911(6)
_cell_length_b                   12.423(3)
_cell_length_c                   7.5895(15)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.23
_cell_volume                     2631.6(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(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
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2316
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0696
_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^)+(0.0879P)^2^+2.3043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1741
_reflns_number_total             2310
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2n 2ab'
_cod_database_code               2228453
_cod_database_fobs_code          2228453