Bis(2-methylimidazolium) bis(2-methylimidazole-κ<i>N</i>)bis(salicylato-κ^2^<i>O</i>,<i>O</i>')manganese(III) bis(methanol-κ<i>O</i>)bis(salicylato-κ^2^<i>O</i>,<i>O</i>')manganese(III) methanol disolvate
Lu-Tong Yuan; Zuo-Xiang Wang; An-Yu Zhou; Chun-Yi Liu; Xiao-Yong Chou; Acta Crystallographica Section E 62 (2006) m887–m888; doi:10.1107/S1600536806004430

data_2208771
_publ_section_title
;Bis(2-methylimidazolium)
 bis(2-methylimidazole-\k<i>N</i>)bis(salicylato-\k^2^<i>O</i>,<i>O</i>')manganese(III)
 bis(methanol-\k<i>O</i>)bis(salicylato-\k^2^<i>O</i>,<i>O</i>')manganese(III)
 methanol disolvate
;
_journal_coeditor_code           XU6083
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m887
_journal_page_last               m888
_journal_paper_doi               10.1107/S1600536806004430
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C4 H7 N2)2 [Mn (C4 H6 N2)2 (C7 H4 O3)2] [Mn (C H4 O)2 (C7 H4 O3)2], 2C H4 O'
_chemical_formula_moiety
'2C4 H7 N2 +, C22 H20 Mn N4 O6 -, C16 H16 Mn O8 -, 2C H4 O'
_chemical_formula_sum            'C48 H58 Mn2 N8 O16'
_chemical_formula_weight         1112.90
_chemical_name_systematic
;
Bis(2-methylimidazolium)
bis(2-methylimidazole-\kN)bis(salicylato-\k^2^O,O')manganese(III)
bis(methanol-\kO)bis(salicylato-\k^2^O,O')manganese(III)
methanol disolvate
;
_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                75.872(5)
_cell_angle_beta                 85.269(5)
_cell_angle_gamma                77.666(5)
_cell_formula_units_Z            1
_cell_length_a                   9.013(3)
_cell_length_b                   9.135(3)
_cell_length_c                   16.696(5)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.4
_cell_volume                     1301.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6480
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.056
_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^)+(0.0613P)^2^+0.5222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                3402
_reflns_number_total             4497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6083.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208771
_cod_database_fobs_code          2208771