A Novel Series of Heterotrinuclear Complexes Involving Imidazolate Bridging Schiff's Base Ligands. Synthesis, Crystal Structure, and Magnetic Properties
Enrique Colacio; José Manuel Domínguez-Vera; Mustapha Ghazi; Raikko Kivekäs; Martti Klinga; José María Moreno; Inorganic Chemistry 37 (1998) 3040–3045; doi:10.1021/ic970992i

data_4322825
_publ_contact_author
;
     Prof. Enrique Colacio
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     E-18071 Granada
     Spain
;
_publ_contact_author_email       ecolacio@goliat.ugr.es
_publ_contact_author_fax         '+34 58 243322'
_publ_contact_author_phone       '+34 58 243236'
_publ_section_title
;
 A Novel Series of Heterotrinuclear Complexes Involving Imidazolate
 Bridging Schiff's Base Ligands. Synthesis, Crystal Structure, and
 Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3040
_journal_page_last               3045
_journal_paper_doi               10.1021/ic970992i
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C38 H24 Cu2 F24 N10 O8 Zn'
_chemical_formula_structural     'C38 H24 Cu2 F24 N10 O8 Zn'
_chemical_formula_sum            'C38 H24 Cu2 F24 N10 O8 Zn'
_chemical_formula_weight         1397.12
_chemical_melting_point          ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 125.120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.048(4)
_cell_length_b                   13.777(4)
_cell_length_c                   17.773(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      11.03
_cell_measurement_theta_min      7.51
_cell_volume                     5017(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1993)
;
_computing_data_reduction
;
Texsan Process (Molecular Structure Corporation, 1993)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w--2\q
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3997
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+1.3328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1291
_refine_ls_wR_factor_obs         0.1158
_reflns_number_observed          3103
_reflns_number_total             3908
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970992i_2.cif
_cod_data_source_block           compound_4_for_Inorg._Chem.
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+1.3328P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+1.3328P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5016.7(22)
_cod_database_code               4322825