<i>trans</i>-Bis(methanol-κ<i>O</i>)bis(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II)
Dobrzyńska, Danuta; Jerzykiewicz, Lucjan B.; Acta Crystallographica Section E 64 (2008) m1383–m1384; doi:10.1107/S1600536808031905

data_2220002
_publ_section_title
<i>trans</i>-Bis(methanol-\k<i>O</i>)bis(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)manganese(II)
_journal_coeditor_code           SU2065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1383
_journal_page_last               m1384
_journal_paper_doi               10.1107/S1600536808031905
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C10 H6 N O2)2 (C H4 O)2]'
_chemical_formula_moiety         'C22 H20 Mn N2 O6'
_chemical_formula_sum            'C22 H20 Mn N2 O6'
_chemical_formula_weight         463.34
_chemical_name_systematic
<i>trans</i>-Bis(methanol-\kO)bis(quinoline-2-carboxylato-\k^2^N,O)manganese(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.596(5)
_cell_length_b                   7.243(3)
_cell_length_c                   13.534(3)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     995.5(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'SHELXTL-NT  (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-NT  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-NT  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-axis'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5405
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1475
_reflns_number_total             1924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220002
_cod_database_fobs_code          2220002