Hexakis(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)manganese(II) dichloride dihydrate
Chong-Min Zhong; Ya-Jie Zuo; Hua-Shu Jin; Tian-Chi Wang; Shuang-Quan Liu; Acta Crystallographica Section E 62 (2006) m2605–m2606; doi:10.1107/S1600536806036762

data_2210833
_publ_section_title
;
 Hexakis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)manganese(II)
 dichloride dihydrate
;
_journal_coeditor_code           XU2119
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2605
_journal_page_last               m2606
_journal_paper_doi               10.1107/S1600536806036762
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C4 H6 N2)6] Cl2, 2H2 O'
_chemical_formula_moiety         'C24 H36 Mn N12 2+, 2Cl -, 2H2 O'
_chemical_formula_sum            'C24 H40 Cl2 Mn N12 O2'
_chemical_formula_weight         654.52
_chemical_name_systematic
;
Hexakis(1-methylimidazole)manganese(II) dichloride dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.994(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1645(2)
_cell_length_b                   13.4135(4)
_cell_length_c                   15.1186(4)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.72
_cell_volume                     1639.62(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.0058(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.030
_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^)+(0.044P)^2^+0.3715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3529
_reflns_number_total             4028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2119.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210833
_cod_database_fobs_code          2210833