<i>catena</i>-Poly[[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-terephthalato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'']
Ma, Cheng-Bing; Hu, Ming-Qiang; Zhang, Chun-Xia; Chen, Feng; Chen,Chang-Neng; Liu, Qiu-Tian; Acta Crystallographica Section C 60 (2004) m288–m290; doi:10.1107/S0108270104007565

data_2013950
_publ_section_title
<i>catena</i>-Poly[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-terephthalato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'']
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m288
_journal_page_last               m290
_journal_paper_doi               10.1107/S0108270104007565
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mn (C8 H4 O4) (C10 H8 N2) (H2O)]'
_chemical_formula_moiety         'C18 H14 Mn N2 O5'
_chemical_formula_sum            'C18 H14 Mn N2 O5'
_chemical_formula_weight         393.25
_chemical_name_systematic
;
catena-Poly[[aqua(2,2'-bipyridine-\k^2^N,N')manganese(II)]-\m-terephthalato-
\k^3^O,O':O'']
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.726(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8637(2)
_cell_length_b                   16.3316(5)
_cell_length_c                   11.31100(10)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.30
_cell_volume                     1692.66(7)
_computing_cell_refinement       'SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens,1996)'
_computing_data_reduction        'SHELXTL (Siemens,1994) and SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5399
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  .784
_exptl_absorpt_correction_T_min  .626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .53
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                2230
_reflns_number_total             2973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1056.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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1692.66(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013950
_cod_database_fobs_code          2013950