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_7002263
_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         'C105 H123 N12 Co4 Cl5, 0.5 (C4 H8 O), C2 H3 N'
_chemical_formula_sum            'C109 H130 Cl5 Co4 N13 O0.5'
_chemical_formula_weight         2043.23
_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                 102.388(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5141(4)
_cell_length_b                   22.4226(4)
_cell_length_c                   31.4461(9)
_cell_measurement_reflns_used    86436
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      1.12
_cell_volume                     11373.0(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1459
_diffrn_reflns_av_sigmaI/netI    0.0899
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            86436
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         21492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                16904
_reflns_number_total             21492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907817g.txt
_cod_data_source_block           as49
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C109 H130 Cl5 Co4 N13 O0.50'
_cod_database_code               7002263