<i>trans</i>-Tetraaquabis[bis(pyridin-3-yl)methanone-κ<i>N</i>]manganese(II) bis(perchlorate)
Liu, Bin; Zhang, Fan; Acta Crystallographica Section E 68 (2012) m25–; doi:10.1107/S1600536811052184

data_2233353
_publ_section_title
;
 <i>trans</i>-Tetraaquabis[bis(pyridin-3-yl)methanone-\k<i>N</i>]manganese(II)
 bis(perchlorate)
;
_journal_coeditor_code           ZS2167
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m25
_journal_paper_doi               10.1107/S1600536811052184
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C11 H8 N2 O)2 (H2 O)4] (Cl O4)2'
_chemical_formula_moiety         'C22 H24 Mn N4 O6 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C22 H24 Cl2 Mn N4 O14'
_chemical_formula_weight         694.29
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis[bis(pyridin-3-yl)methanone-\k<i>N</i>]manganese(II)
bis(perchlorate)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.476(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.410(2)
_cell_length_b                   11.962(3)
_cell_length_c                   14.386(4)
_cell_measurement_reflns_used    261
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.22
_cell_volume                     1440.6(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0816P)^2^] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                1853
_reflns_number_total             2529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2167.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233353
_cod_database_fobs_code          2233353