<i>cis</i>-Diaquabis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II) bis(perchlorate) nitromethane disolvate monohydrate
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1679–m1680; doi:10.1107/S1600536811045612

data_2233007
_publ_section_title
;
 <i>cis</i>-Diaquabis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II)
 bis(perchlorate) nitromethane disolvate monohydrate
;
_journal_coeditor_code           XU5372
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1679
_journal_page_last               m1680
_journal_paper_doi               10.1107/S1600536811045612
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn (C8 H6 N4)2 (H2 O)2] (Cl O4)2, 2C H3 N O2, H2 O'
_chemical_formula_moiety
'C16 H16 Mn N8 O2 2+, 2(Cl O4 -), 2(C H3 N O2), H2 O'
_chemical_formula_sum            'C18 H24 Cl2 Mn N10 O15'
_chemical_formula_weight         746.31
_chemical_name_systematic
;<i>cis</i>-Diaquabis(2,2'-bipyrimidine-
\k^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II)
bis(perchlorate) nitromethane disolvate monohydrate
;
_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                 101.756(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.913(3)
_cell_length_b                   9.1956(14)
_cell_length_c                   15.106(2)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.41
_cell_volume                     2980.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and 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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10552
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.829711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                2302
_reflns_number_total             3617
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5372.cif
_cod_data_source_block           I
_cod_original_cell_volume        2980.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233007
_cod_database_fobs_code          2233007