Bis(pyridinecarboxylato-<i>O</i>,<i>N</i>)(pyridinecarboxylic acid-<i>O</i>,<i>N</i>)manganese(III) hydroxide
Li, Yi-Zhi; Wang, Min; Wang, Liu-Fang; Xia, Chun-Gu; Acta Crystallographica Section C 56 (2000) e445–e446; doi:10.1107/S0108270100012245

data_2011453
_publ_section_title
;
 Bis(pyridinecarboxylato-<i>O</i>,<i>N</i>)(pyridinecarboxylic
 acid-<i>O</i>,<i>N</i>)manganese(III) hydroxide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e445
_journal_page_last               e446
_journal_paper_doi               10.1107/S0108270100012245
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn (C6 H4 N O2)2 (C6 H5 N O2)], OH'
_chemical_formula_moiety         'C18 H14 Mn N3 O7'
_chemical_formula_sum            'C18 H14 Mn N3 O7'
_chemical_formula_weight         439.26
_chemical_name_systematic
;
Bis(pyridinecarboxylato-O,N)(pyridinecarboxylic acid-O,N)manganese(III)
hydroxide
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.523(6)
_cell_length_b                   8.4111(17)
_cell_length_c                   13.914(3)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     3561.6(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0762
_diffrn_reflns_av_sigmaI/netI    .0513
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6842
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        <0.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         .883
_refine_diff_density_min         -.795
_refine_ls_extinction_coef       .0139(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .860
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.5500P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .067
_reflns_number_gt                3882
_reflns_number_total             4099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0380.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3561.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011453
_cod_database_fobs_code          2011453