Combination of crystal-field dependent and independent paramagnetic NMR hyperfine shift analysis methods for investigating the solution structures of inert self-assembled heterodimetallic d‒f supramolecular complexes
Rigault, Stéphane; Piguet, Claude; Bernardinelli, Gérald; Hopfgartner, Gérard; Journal of the Chemical Society, Dalton Transactions  (2000) 4587–; doi:10.1039/b007219m

data_7010231
_publ_contact_author
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     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
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_publ_section_title
;
 Combination of crystal-field dependent and independent paramagnetic
 NMR hyperfine shift analysis methods for investigating the solution
 structures of inert self-assembled heterodimetallic d--f
 supramolecular complexes
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4587
_journal_paper_doi               10.1039/b007219m
_journal_year                    2000
_chemical_formula_moiety
;
LuCo(C33H33N7O)3(CF3SO3)6(CH3CN)2(H2O)
;
_chemical_formula_sum            'C109 H107 Co F18 Lu N23 O22 S6'
_chemical_formula_weight         2859.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1998-07-07
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2000-07-05
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   21.949(4)
_cell_length_b                   20.864(4)
_cell_length_c                   25.809(5)
_cell_measurement_temperature    190
_cell_volume                     11762(4)
_computing_cell_refinement       'mar 1.9.1'
_computing_data_collection       'mar345, 1997, HKL Research Inc'
_computing_data_reduction        'mar 1.9.1'
_computing_molecular_graphics    xtal_Gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measurement_device       'mar345 image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            .733770+05
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_type   not_corrected
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.459
_refine_diff_density_min         -3.629
_refine_ls_extinction_method     non
_refine_ls_goodness_of_fit_ref   2.060
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         .12753+05
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .00346
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                .127530+05
_reflns_number_total             .189440+05
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b007219m.txt
_cod_data_source_block           IGAU
_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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C109 H107 N23 O22 S6 F18 Lu Co'
_cod_database_code               7010231