An unexpected chelate conformation in <i>trans</i>-[(<i>R</i>)-<i>N</i>,<i>N</i>'-bis(α-phenylsalicylidene)propane-1,2-diaminato(2–)]bis(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)cobalt(III) perchlorate
Hirotsu, Masakazu; Kojima, Masaaki; Nakajima, Kiyohiko; Kashino, Setsuo; Yoshikawa, Yuzo; Acta Crystallographica Section C 60 (2004) m431–m432; doi:10.1107/S0108270104016877

data_2014089
_publ_section_title
;An unexpected chelate conformation in
 <i>trans</i>-[(<i>R</i>)-<i>N</i>,<i>N</i>'-bis(\a-phenylsalicylidene)propane-1,2-diaminato(2--)]bis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)cobalt(III)
 perchlorate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m431
_journal_page_last               m432
_journal_paper_doi               10.1107/S0108270104016877
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C29 H24 N2 O2) (C4 H6 N2)2] Cl O4'
_chemical_formula_moiety         'C37 H36 Co N6 O2 + , Cl O4 -'
_chemical_formula_sum            'C37 H36 Cl Co N6 O6'
_chemical_formula_weight         755.10
_chemical_name_systematic
;
trans-bis(1-methylimidazole)[(R)-N,N'-bis(alpha-phenylsalicylidene)-1,2-
propanediaminato]cobalt(III) perchlorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.334(2)
_cell_length_b                   17.766(3)
_cell_length_c                   13.849(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     3526.8(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 30.00
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6564
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        0.9993
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0011
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5671
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          -0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0589P)^2^+0.3625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4120
_reflns_number_total             5671
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            av1186.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        3526.9(9)
_cod_database_code               2014089
_cod_database_fobs_code          2014089