A cyclic tetranuclear Cu2Gd2 complex with an S = 8 ground state derived from ferromagnetic spin-coupling between copper(ii) and gadolinium(iii) ions arrayed alternately
Kido, Takafumi; Nagasato, Shigeyuki; Sunatsuki, Yukinari; Matsumoto, Naohide; Chemical Communications  (2000) 2113–; doi:10.1039/b006445i

data_7111090
_publ_section_title
;
 A cyclic tetranuclear Cu2Gd2 complex with an S = 8 ground state derived
 from ferromagnetic spin-coupling between copper(ii) and gadolinium(iii)
 ions arrayed alternately
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2113
_journal_paper_doi               10.1039/b006445i
_journal_year                    2000
_chemical_formula_sum            'C54 H34 Cu2 F24 Gd2 N4 O16'
_chemical_formula_weight         1892.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.96(2)
_cell_angle_beta                 114.61(2)
_cell_angle_gamma                80.47(3)
_cell_formula_units_Z            1
_cell_length_a                   11.054(4)
_cell_length_b                   16.173(4)
_cell_length_c                   10.284(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      19.9
_cell_volume                     1604.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00317
_diffrn_orient_matrix_UB_12      0.06263
_diffrn_orient_matrix_UB_13      0.04829
_diffrn_orient_matrix_UB_21      0.02026
_diffrn_orient_matrix_UB_22      -0.01503
_diffrn_orient_matrix_UB_23      0.09531
_diffrn_orient_matrix_UB_31      0.09753
_diffrn_orient_matrix_UB_32      0.00131
_diffrn_orient_matrix_UB_33      0.02569
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01239
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5981
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        -0.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             916.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.542
_refine_ls_goodness_of_fit_ref   3.540
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.1900
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                5060
_reflns_number_total             5661
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b006445isup1.cif
_cod_data_source_block           '_CuLGd(hfac)2'
_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        1604(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C27 H17 Cu F12 Gd N2 O8 '
_cod_database_code               7111090