Aqua(4-fluorobenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) 4-fluorobenzoate trihydrate
Li, Yun-Xia; Zhang, Bi-Song; Wu, Chang-Sheng; Zheng, Miao; Lin, Jian-Li; Acta Crystallographica Section E 67 (2011) m1853–; doi:10.1107/S1600536811049968

data_2232794
_publ_section_title
;
 Aqua(4-fluorobenzoato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 4-fluorobenzoate trihydrate
;
_journal_coeditor_code           IS2782
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1853
_journal_paper_doi               10.1107/S1600536811049968
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn (C7 H4 F O2) (C12 H8 N2)2 (H2 O)] (C7 H4 F O2), 3H2 O'
_chemical_formula_moiety         'C31 H22 F Mn N4 O3 +, C7 H4 F O2 -, 3(H2 O)'
_chemical_formula_sum            'C38 H32 F2 Mn N4 O8'
_chemical_formula_weight         765.62
_chemical_name_systematic
;
Aqua(4-fluorobenzoato-\k<i>O</i>)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II) 4-fluorobenzoate trihydrate
;
_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           SHELXL-97
_cell_angle_alpha                107.815(4)
_cell_angle_beta                 107.314(4)
_cell_angle_gamma                91.386(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8897(17)
_cell_length_b                   14.773(3)
_cell_length_c                   14.890(3)
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.73
_cell_volume                     1763.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0848
_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^)+(0.0644P)^2^+0.7608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                4642
_reflns_number_total             6138
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2782.cif
_cod_data_source_block           I
_cod_original_cell_volume        1762.9(6)
_cod_database_code               2232794
_cod_database_fobs_code          2232794