[2,6-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)pyridine]dichloridomanganese(II)
Ren, Chun-Xia; Li, Su-Yun; Yin, Zhao-Zhong; Lu, Xiang; Ding, Yu-Qiang; Acta Crystallographica Section E 65 (2009) m572–m573; doi:10.1107/S1600536809014354

data_2221622
_publ_section_title
'[2,6-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)pyridine]dichloridomanganese(II)'
_journal_coeditor_code           CI2778
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m572
_journal_page_last               m573
_journal_paper_doi               10.1107/S1600536809014354
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn Cl2 (C11 H13 N5)]'
_chemical_formula_moiety         'C11 H13 Cl2 Mn N5'
_chemical_formula_sum            'C11 H13 Cl2 Mn N5'
_chemical_formula_weight         341.10
_chemical_name_systematic
;
[2,6-Bis(4,5-dihydro-1<i>H</i>-imidazol-2-yl)pyridine]dichloridomanganese(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.313(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.297(5)
_cell_length_b                   12.686(7)
_cell_length_c                   12.383(6)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.32
_cell_volume                     1436.9(13)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8507
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7744
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.529
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0956P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                1750
_reflns_number_total             3317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2778.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221622
_cod_database_fobs_code          2221622