Poly[<i>trans</i>-diaquamanganese(II)-μ-(3-pyridinecarboxylato-<i>N</i>:<i>O</i>)-μ-(3-pyridinecarboxylato-<i>O</i>:<i>N</i>)]
Hao, Xiang; Wei, Yong-Ge; Liu, Qun; Zhang, Shi-Wei; Acta Crystallographica Section C 56 (2000) 296–298; doi:10.1107/S0108270199015358

data_2010705
_publ_section_title
Poly[<i>trans</i>-diaquamanganese(II)-\m-(3-pyridinecarboxylato-<i>N</i>:<i>O</i>)-\m-(3-pyridinecarboxylato-<i>O</i>:<i>N</i>)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              296
_journal_page_last               298
_journal_paper_doi               10.1107/S0108270199015358
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn (C6 H4 N O2 )2 (H2 O)2 ]'
_chemical_formula_moiety         'C12 H12 Mn N2 O6'
_chemical_formula_structural     '[Mn~1/2~(nic)(H~2~O)]~2n~'
_chemical_formula_sum            'C12 H12 Mn N2 O6'
_chemical_formula_weight         335.18
_chemical_name_common            'manganese(II) nicotinate'
_chemical_name_systematic
;
Poly[trans-diaquamanganese(II)-\m-(3-pyridinecarboxylato-N:O)-\m-(3-pyridine-
carboxylato-O:N)]
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.730(2)
_cell_length_b                   10.189(2)
_cell_length_c                   7.1470(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     626.0(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1990)'
_computing_publication_material  'CIFTAB in SHELXL97  (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .950
_diffrn_measured_fraction_theta_max .950
_diffrn_measurement_device_type  AFC6S
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0261
_diffrn_reflns_av_sigmaI/netI    .0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1961
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        .9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  .850
_exptl_absorpt_correction_T_min  .630
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(Coppens et al., 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      1.780(3)
_exptl_crystal_density_method    'by flotation in CCl~4~/ C~2~H~4~Br~2~'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             342
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_refine_diff_density_max         .465
_refine_diff_density_min         -.746
_refine_ls_extinction_coef       .071(6)
_refine_ls_extinction_method     'SHELXL '
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .0509
_refine_ls_R_factor_gt           .0384
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1079
_reflns_number_gt                1527
_reflns_number_total             1826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1271.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-scan' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0619P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3'.

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               2010705
_cod_database_fobs_code          2010705