Hexakis(1-benzyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)manganese(II) bis(perchlorate)
Dong, Gui-Ying; Liu, Tong-Fei; He, Cui-Hong; Deng, Xiao-Chen; Shi, Xiao-Ge; Acta Crystallographica Section E 67 (2011) m960–; doi:10.1107/S1600536811023531

data_2230713
_publ_section_title
;
 Hexakis(1-benzyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)manganese(II)
 bis(perchlorate)
;
_journal_coeditor_code           HY2441
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m960
_journal_paper_doi               10.1107/S1600536811023531
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C10 H10 N2)6] (Cl O4)2'
_chemical_formula_moiety         'C60 H60 Mn N12 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C60 H60 Cl2 Mn N12 O8'
_chemical_formula_weight         1203.04
_chemical_name_systematic
;
Hexakis(1-benzyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)manganese(II)
bis(perchlorate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.55(3)
_cell_angle_beta                 79.56(3)
_cell_angle_gamma                75.87(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2832(19)
_cell_length_b                   12.744(3)
_cell_length_c                   13.317(3)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      4.56
_cell_volume                     1500.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15862
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             627
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1228P)^2^+1.5062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                5066
_reflns_number_total             6832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2441.cif
_cod_data_source_block           I
_cod_database_code               2230713
_cod_database_fobs_code          2230713