The Preparation, Characterization, and Magnetism of Copper 15-Metallacrown-5 Lanthanide Complexes
Ann J. Stemmler; Jeff W. Kampf; Martin L. Kirk; Bassel H. Atasi; Vincent L. Pecoraro; Inorganic Chemistry 38 (1999) 2807–2817; doi:10.1021/ic9800233

data_4322056
_publ_section_title
;
 The Preparation, Characterization, and Magnetism of Copper
 15-Metallacrown-5 Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2807
_journal_page_last               2817
_journal_paper_doi               10.1021/ic9800233
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H55 Cu5 Gd N18 O24.25'
_chemical_formula_weight         1711.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.65(2)
_cell_angle_beta                 86.06(2)
_cell_angle_gamma                68.69(2)
_cell_formula_units_Z            2
_cell_length_a                   12.657(3)
_cell_length_b                   14.833(3)
_cell_length_c                   17.707(4)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      16.60
_cell_measurement_theta_min      8.90
_cell_volume                     3046.6(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11746
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        1.12
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       green
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.692
_refine_diff_density_min         -2.059
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         11483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1378
_refine_ls_wR_factor_obs         0.1289
_reflns_number_observed          8188
_reflns_number_total             11746
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800233_1.cif
_cod_data_source_block           cugd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.0000P] 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^)+(0.0757P)^2^+0.0000P] 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        3046.6(12)
_cod_database_code               4322056