Diaquabis(4,4'-bipyridine-κ<i>N</i>)bis(2,4,5-trifluoro-3-hydroxybenzoato-κ<i>O</i>^1^)manganese(II)
Min, Chun-Gang; Yang, Xi-Kun; Acta Crystallographica Section E 67 (2011) m1826–; doi:10.1107/S1600536811049610

data_2232926
_publ_section_title
;
 Diaquabis(4,4'-bipyridine-\k<i>N</i>)bis(2,4,5-trifluoro-3-hydroxybenzoato-\k<i>O</i>^1^)manganese(II)
;
_journal_coeditor_code           RN2092
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1826
_journal_paper_doi               10.1107/S1600536811049610
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C7 H2 F3 O3)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H24 F6 Mn N4 O8'
_chemical_formula_sum            'C34 H24 F6 Mn N4 O8'
_chemical_formula_weight         785.51
_chemical_name_systematic
;
Diaquabis(4,4'-bipyridine-\k<i>N</i>)bis(2,4,5-trifluoro-3-
hydroxybenzoato-\k<i>O</i>^1^)manganese(II)
;
_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           SHELXTL
_cell_angle_alpha                79.2000(10)
_cell_angle_beta                 88.3380(10)
_cell_angle_gamma                79.830(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0706(6)
_cell_length_b                   8.2939(7)
_cell_length_c                   13.9856(12)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.93
_cell_volume                     792.96(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4185
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             399
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0281P)^2^+0.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2101
_reflns_number_total             2792
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2092.cif
_cod_data_source_block           I
_cod_database_code               2232926
_cod_database_fobs_code          2232926