Trichloro(4,4'-dimethyl-2,2'-bipyridine-<i>N</i>,<i>N</i>')manganese(III) Acetonitrile Solvate (1/1)
Abboud, Khalil A.; Ward, Brian H.; Talham, Daniel R.; Acta Crystallographica Section C 54 (1998) 180–181; doi:10.1107/S0108270197012419

data_2007010
_publ_section_title
;
 Trichloro(4,4'-dimethyl-2,2'-bipyridine-<i>N</i>,<i>N</i>')manganese(III)
 Acetonitrile Solvate (1/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              180
_journal_page_last               181
_journal_paper_doi               10.1107/S0108270197012419
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[MnCl3 (C12 H12 N2)] , C2 H3 N'
_chemical_formula_sum            'C14 H15 Cl3 Mn N3'
_chemical_formula_weight         386.58
_chemical_name_systematic
;
4,4'-dimethyl-2,2'-bipyridinetrichloromanganese(III)
acetonitrile solvate
;
_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'
_audit_creation_method           SHELXTL5
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.41180(10)
_cell_length_b                   16.7280(3)
_cell_length_c                   13.51680(10)
_cell_measurement_reflns_used    8132
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1675.73(4)
_computing_cell_refinement       'SMART and SAINT, (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL5, (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL5
_computing_publication_material  SHELXTL5
_computing_structure_refinement  SHELXTL5
_computing_structure_solution    SHELXTL5
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11406
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        ' < 1 (see text)'
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type
'Empirical from \y scans (SHELXTL5; Sheldrick, 1995)'
_exptl_crystal_colour            'Dark blue '
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.0034(6)
_refine_ls_extinction_method     'SHELXTL5 (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_restrained_S_obs      1.08
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         -0.01
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.0062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         .076
_reflns_number_observed          3476
_reflns_number_total             3840
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1372.cif
_cod_data_source_block           1
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.0062P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.0062P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007010