{2,2'-[1,1'-(Ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}bis(pyrrolidine)cobalt(III) perchlorate <i>p</i>-xylene hemisolvate
Salehi, Mehdi; Dutkiewicz, Grzegorz; Kubicki, Maciej; Acta Crystallographica Section E 66 (2010) m1590–m1591; doi:10.1107/S160053681004660X

data_2228432
_publ_section_title
;
 {2,2'-[1,1'-(Ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}bis(pyrrolidine)cobalt(III)
 perchlorate <i>p</i>-xylene hemisolvate
;
_journal_coeditor_code           JH2227
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1590
_journal_page_last               m1591
_journal_paper_doi               10.1107/S160053681004660X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C18 H18 N2 O2) (C4 H9 N)2] Cl O4, 0.5C8 H10'
_chemical_formula_moiety         'C26 H36 Co N4 O2 +, Cl O4 -, 0.5(C8 H10)'
_chemical_formula_sum            'C30 H41 Cl Co N4 O6'
_chemical_formula_weight         648.05
_chemical_name_systematic
;
{2,2'-[1,1'-(Ethane-1,2-
diyldinitrilo)diethylidyne]diphenolato}bis(pyrrolidine)cobalt(III)
perchlorate <i>p</i>-xylene hemisolvate
;
_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                 92.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.118(2)
_cell_length_b                   16.551(3)
_cell_length_c                   13.784(2)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.9733
_cell_measurement_theta_min      2.9023
_cell_volume                     2989.0(8)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
<i>Stereochemical Workstation Operation Manual</i> (Siemens, 1989)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                4734
_reflns_number_total             7081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228432
_cod_database_fobs_code          2228432