Bis(μ-pyridine-2,6-carboxylato-<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>)bis[triaquamanganese(II)]–pyridine-2,6-dicarboxylic acid (1/2)
Okabe, Nobuo; Oya, Naomi; Acta Crystallographica Section C 56 (2000) 1416–1417; doi:10.1107/S0108270100012786

data_2011591
_publ_section_title
;Bis(\m-pyridine-2,6-carboxylato-<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>)bis[triaquamanganese(II)]--pyridine-2,6-dicarboxylic
 acid (1/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1417
_journal_paper_doi               10.1107/S0108270100012786
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn2 (C7 H3 N O4)2 (H2 O)6], 2C7 H5 N O4'
_chemical_formula_moiety         'C14 H18 Mn2 N2 O14,2(C7 H5 N O4)'
_chemical_formula_sum            'C28 H28 Mn2 N4 O22'
_chemical_formula_weight         882.42
_chemical_name_systematic
;
Bis(\m-pyridine-2,6-carboxylato-N,O,O':O)bis[triaquamanganese(II)]--
pyridine-2,6-dicarboxylic acid (1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography Vol.IV
;
_cell_angle_alpha                90
_cell_angle_beta                 97.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.166(3)
_cell_length_b                   14.603(3)
_cell_length_c                   12.192(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     1618.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution
'SAPI91 (Fan, 1991) and DIRDIF (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full .9997
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4093
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .887
_exptl_absorpt_correction_T_max  .915
_exptl_absorpt_correction_T_min  .816
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pillar
_exptl_crystal_size_max          .600
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .100
_refine_diff_density_max         .58
_refine_diff_density_min         -.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3711
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.06000[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                2524
_reflns_number_total             3711
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bk1553.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 42 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
{0.06000[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(Fo^2^) + {0.06000[Max(Fo^2^,0) +
2Fc^2^]/3}^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011591
_cod_database_fobs_code          2011591