Acrylato[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]cobalt(II) perchlorate‒dimethylformamide‒methanol (2/2/3)
Wu, Huilu; Ying, Wei; Wang, Kaitong; Huang, Xingcai; Li, Ke; Acta Crystallographica Section E 64 (2008) m1396–; doi:10.1107/S1600536808032595

data_2219928
_publ_section_title
;
 Acrylato[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]cobalt(II)
 perchlorate--dimethylformamide--methanol (2/2/3)
;
_journal_coeditor_code           LH2706
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1396
_journal_paper_doi               10.1107/S1600536808032595
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C3 H3 O2) (C27 H27 N7)] Cl O4, C3 H7 N O, 1.5C H4 O'
_chemical_formula_moiety
'C30 H30 Co N7 O2 +, Cl O4 -, C3 H7 N O, 1.5(C H4 O)'
_chemical_formula_sum            'C34.5 H43 Cl Co N8 O8.5'
_chemical_formula_weight         800.15
_chemical_name_systematic
;
Acrylato[tris(1-methyl-1H-benzimidazol-2-ylmethyl)amine]cobalt(II)
perchlorate--dimethylformamide--methanol (2/2/3)
;
_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
_cell_angle_alpha                108.4430(10)
_cell_angle_beta                 110.7380(10)
_cell_angle_gamma                100.2780(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3398(3)
_cell_length_b                   13.9507(4)
_cell_length_c                   14.4270(5)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.03
_cell_volume                     1913.24(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15711
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8639
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0954P)^2^+1.1776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                6085
_reflns_number_total             7032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2706.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_original_formula_sum        'C34.50 H43 Cl Co N8 O8.50'
_cod_database_code               2219928
_cod_database_fobs_code          2219928