<i>catena</i>-Poly[[[dibromidomanganese(II)]-μ-2,2'-bipyrimidine-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^]dihydrate]
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1848–; doi:10.1107/S1600536811049919

data_2232885
_publ_section_title
;
 <i>catena</i>-Poly[[[dibromidomanganese(II)]-\m-2,2'-bipyrimidine-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^]dihydrate]
;
_journal_coeditor_code           PK2362
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1848
_journal_paper_doi               10.1107/S1600536811049919
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Br2 (C8 H6 N4)], 2H2 O'
_chemical_formula_moiety         'C8 H6 Br2 Mn N4, 2(H2 O)'
_chemical_formula_sum            'C8 H10 Br2 Mn N4 O2'
_chemical_formula_weight         408.96
_chemical_name_systematic
;
<i>catena</i>-Poly[[[dibromidomanganese(II)]-\m-2,2'-bipyrimidine-
\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^]dihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.888(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.950(9)
_cell_length_b                   8.263(4)
_cell_length_c                   10.188(5)
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.44
_cell_volume                     1254.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4360
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.418
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1207
_reflns_number_total             1524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2362.cif
_cod_data_source_block           I
_cod_original_cell_volume        1254.4(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232885
_cod_database_fobs_code          2232885