<i>catena</i>-Poly[[[triaquamanganese(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'-[triaquamanganese(II)]-μ-pyrimidine-4,6-dicarboxylato-κ^4^<i>N</i>^1^,<i>O</i>^6^:<i>N</i>^3^,<i>O</i>^4^] sulfate trihydrate]
Wang, Wenguo; Barea, Elisa; Linares, Fátima; Acta Crystallographica Section E 66 (2010) m86–m87; doi:10.1107/S1600536809053896

data_2224801
_publ_section_title
;<i>catena</i>-Poly[[[triaquamanganese(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'-[triaquamanganese(II)]-\m-pyrimidine-4,6-dicarboxylato-\k^4^<i>N</i>^1^,<i>O</i>^6^:<i>N</i>^3^,<i>O</i>^4^]
 sulfate trihydrate]
;
_journal_coeditor_code           WM2288
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m86
_journal_page_last               m87
_journal_paper_doi               10.1107/S1600536809053896
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn2 (C6 H2 N2 O4) (C10 H8 N2) (H2 O)6] S O4, 3H2 O'
_chemical_formula_moiety         'C16 H22 Mn2 N4 O10 +, O4 S -, 3(H2 O)'
_chemical_formula_sum            'C16 H28 Mn2 N4 O17 S'
_chemical_formula_weight         690.36
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquamanganese(II)]-\m-4,4'-bipyridine-
\k^2^<i>N</i>:<i>N</i>'-[triaquamanganese(II)]-\m-pyrimidine-4,6-
dicarboxylato-\k^4^<i>N</i>^1^,<i>O</i>^6^:<i>N</i>^3^,<i>O</i>^4^] sulfate
trihydrate]
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.044(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.745(2)
_cell_length_b                   10.7639(14)
_cell_length_c                   14.1585(18)
_cell_measurement_reflns_used    5467
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.22
_cell_volume                     2666.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30075
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+3.6924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                5467
_reflns_number_total             6219
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2288.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224801
_cod_database_fobs_code          2224801