Bis[2,6-bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)pyridine]manganese(II) bis(perchlorate) acetonitrile solvate
Shang, Shao-Ming; Ren, Chun-Xia; Wang, Xin; Lu, Lu-De; Yang, Xu-Jie; Acta Crystallographica Section E 65 (2009) m1023–m1024; doi:10.1107/S1600536809029195

data_2223200
_publ_section_title
;
 Bis[2,6-bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)pyridine]manganese(II)
 bis(perchlorate) acetonitrile solvate
;
_journal_coeditor_code           TK2501
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1023
_journal_page_last               m1024
_journal_paper_doi               10.1107/S1600536809029195
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C11 H13 N5)2] (Cl1 O4)2, C2 H3 N'
_chemical_formula_moiety         'C22 H26 Mn N10 2+, 2(Cl1 O4 -), C2 H3 N'
_chemical_formula_sum            'C24 H29 Cl2 Mn N11 O8'
_chemical_formula_weight         725.42
_chemical_name_systematic
;
Bis[2,6-bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)pyridine]manganese(II)
bis(perchlorate) acetonitrile solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.893(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.521(5)
_cell_length_b                   12.732(5)
_cell_length_c                   14.602(6)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.00
_cell_volume                     3167(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7799
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2821
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                1277
_reflns_number_total             2821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2501.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        3167.0(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223200
_cod_database_fobs_code          2223200