Diaquabis(2-pyridinecarboxylato-<i>N</i>,<i>O</i>)manganese(II)
Okabe, Nobuo; Koizumi, Makiko; Acta Crystallographica Section C 54 (1998) 288–290; doi:10.1107/S0108270197016326

data_2007090
_publ_contact_author
; Nobuo Okabe
Faculty of Pharmaceutical Sciences
Kinki University
Kowakae 3-4-1
Higashiosaka
Osaka 577
Japan
;
_publ_section_title
;
 Diaquabis(2-pyridinecarboxylato-<i>N</i>,<i>O</i>)manganese(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              288
_journal_page_last               290
_journal_paper_doi               10.1107/S0108270197016326
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mn (C6 H4 N O2)2 (H2 O)2]'
_chemical_formula_moiety         ' [Mn(C~6~H~4~NO~2~)~2~(H~2~O)~2~]'
_chemical_formula_sum            'C12 H12 Mn N2 O6'
_chemical_formula_weight         335.17
_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_type_scat_source
'International Tables for X-ray Crystallography Vol.IV'
_cell_angle_alpha                90
_cell_angle_beta                 106.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.708(2)
_cell_length_b                   8.991(2)
_cell_length_c                   14.994(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      21.05
_cell_volume                     1513.7(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN TEXRAY (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'TEXSAN TEXRAY'
_computing_structure_solution
'SHELX86 (Sheldrick, 1985), DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3876
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2601
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .046
_reflns_number_observed          2601
_reflns_number_total             3703
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            jz1229.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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 = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1513.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H12 N2 O6 Mn'
_cod_database_code               2007090