Crystal structure of bis[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol]-bis[5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)- nicotinato]manganese(II), Mn(C13H12F2N6O)2(C15H18N3O3)2
Yue Zhuang; Xian-Hong Yin; Peng-Fei Li; Shan-Shan Zhang; Fei-Long Hu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 213–; doi:

data_8102647
_publ_contact_author
;
Xian-Hong Yin
;
_publ_section_title
;
 Crystal structure of
 bis[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol]-bis[5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-
 nicotinato]manganese(II), Mn(C13H12F2N6O)2(C15H18N3O3)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C56 H64 F4 Mn N18 O8'
_chemical_formula_weight         1248.19
_chemical_name_systematic
; 
2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)
-propan-2-ol (HFlu) and 5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-2-
imidazolin-2-yl) nicotinic acid (IMaz) -manganese(II)
[Mn(IMaz)~2~(HFlu)~2~] 
;
_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                79.072(4)
_cell_angle_beta                 78.248(4)
_cell_angle_gamma                65.073(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7450(6)
_cell_length_b                   11.2747(6)
_cell_length_c                   15.2325(8)
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.66
_cell_measurement_theta_min      2.39
_cell_volume                     1475.73(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54408
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             651
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     1748
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0574P)^2^+0.9344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5846
_reflns_number_total             7312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2893.cff
_cod_data_source_block           yue
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1475.73(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102647