Structural and magnetic variability of cobalt(II) complexes with bridging pyrazolate ligands bearing appended imine groups
Sachse, Anna; Demeshko, Serhiy; Meyer, Franc; Dalton Transactions  (2009) 7756–7764; doi:10.1039/b907817g

data_7002262
_publ_section_title
;
 Structural and magnetic variability of cobalt(II) complexes with
 bridging pyrazolate ligands bearing appended imine groups
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7756
_journal_page_last               7764
_journal_paper_doi               10.1039/b907817g
_journal_year                    2009
_chemical_formula_moiety         'C34 H53 Cl3 Co2 N4 O3, 1.5 (C H Cl3)'
_chemical_formula_sum            'C35.5 H54.5 Cl7.5 Co2 N4 O3'
_chemical_formula_weight         969.07
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3211(11)
_cell_length_b                   17.7522(11)
_cell_length_c                   31.585(3)
_cell_measurement_reflns_used    37227
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      1.69
_cell_volume                     9151.3(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2007)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2007)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37227
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9530
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+4.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                9162
_reflns_number_total             9530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907817g.txt
_cod_data_source_block           as24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        9151.2(11)
_cod_original_sg_symbol_H-M      Iba2
_cod_original_formula_sum        'C35.50 H54.50 Cl7.50 Co2 N4 O3'
_cod_database_code               7002262