Novel polynuclear CuII/CoII complexes constructed from one and two Cu2Co triangles with antiferromagnetic exchange coupling
Makhankova, Valeriya G.; Vassilyeva, Olga Yu.; Kokozay, Volodymyr N.; Skelton, Brian W.; Sorace, Lorenzo; Gatteschi, Dante; Journal of the Chemical Society, Dalton Transactions  (2002) 4253–; doi:10.1039/b205389f

data_7011894
_publ_section_title
;
 Novel polynuclear CuII/CoII complexes constructed from one and two
 Cu2Co triangles with antiferromagnetic exchange coupling
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4253
_journal_paper_doi               10.1039/b205389f
_journal_year                    2002
_chemical_formula_sum            'C16 H31.5 Co Cu2 N6.5 O3 S3'
_chemical_formula_weight         645.19
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
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_cell_length_b                   20.009(3)
_cell_length_c                   10.097(2)
_cell_measurement_reflns_used    3427
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2835.7(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .081
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.117
_refine_diff_density_min         -.564
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .05(4)
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     3
_refine_ls_R_factor_all          .065
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .009
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .048
_reflns_d_resolution_high        .725
_reflns_d_resolution_low         7.573
_reflns_Friedel_coverage         .898
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1531
_reflns_number_total             2046
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b205389f.txt
_cod_data_source_block           LE410
_cod_original_sg_symbol_Hall     c_2c_-2
_cod_original_sg_symbol_H-M      C_m_c_21
_cod_original_formula_sum        'C16 H31.5 Co1 Cu2 N6.5 O3 S3'
_cod_database_code               7011894