(Benzoato-κ^2^<i>O</i>,<i>O</i>')(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)(quinoline-2-carboxylic acid-κ^2^<i>N</i>,<i>O</i>)manganese(II)
Martins, Nuno D.; Silva, Joana A.; Ramos Silva, Manuela; Matos Beja, Ana; Sobral, Abilio J.F.N.; Acta Crystallographica Section E 64 (2008) m258–m258; doi:10.1107/S1600536807066809

data_2216955
_publ_section_title
;(Benzoato-\k^2^<i>O</i>,<i>O</i>')(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)(quinoline-2-carboxylic
 acid-\k^2^<i>N</i>,<i>O</i>)manganese(II)
;
_journal_coeditor_code           BT2660
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m258
_journal_page_last               m258
_journal_paper_doi               10.1107/S1600536807066809
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C7 H5 O2) (C10 H6 N O2) (C10 H7 N O2)]'
_chemical_formula_sum            'C27 H18 Mn N2 O6'
_chemical_formula_weight         521.37
_chemical_name_systematic
;
(Benzoato-\k^2^O,O')(quinoline-2-carboxylato-\k^2^N,O)(quinoline-2-carboxylic
acid-\k^2^N,O)manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 117.2880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3839(4)
_cell_length_b                   11.6775(2)
_cell_length_c                   11.6306(2)
_cell_measurement_reflns_used    8901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.37
_cell_volume                     2339.67(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25798
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0806P)^2^+2.8119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                2413
_reflns_number_total             2917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2660.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216955
_cod_database_fobs_code          2216955