Towards inert and preorganized d-block-containing receptors for trivalent lanthanides: The synthesis and characterization of triple-helical monometallic OsII and bimetallic OsII‒LnIII complexes
Riis-Johannessen, Thomas; Dupont, Nathalie; Canard, Gabriel; Bernardinelli, Gérald; Hauser, Andreas; Piguet, Claude; Dalton Transactions  (2008) 3661–3677; doi:10.1039/b718885d

data_7003709
_publ_section_title
;
 Towards inert and preorganized d-block-containing receptors for
 trivalent lanthanides: The synthesis and characterization of
 triple-helical monometallic OsII and bimetallic OsII--LnIII complexes
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3661
_journal_page_last               3677
_journal_paper_doi               10.1039/b718885d
_journal_year                    2008
_chemical_formula_moiety         'C109 H109 F15 Lu N23 O19 Os S5'
_chemical_formula_sum            'C109 H109 F15 Lu N23 O19 Os S5'
_chemical_formula_weight         2855.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2007-05-25
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-05-29
_cell_angle_alpha                75.385(9)
_cell_angle_beta                 79.682(10)
_cell_angle_gamma                69.095(10)
_cell_formula_units_Z            2
_cell_length_a                   17.8136(16)
_cell_length_b                   19.1200(15)
_cell_length_c                   19.1241(16)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.6
_cell_volume                     5859.3(10)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .066
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61931
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.11
_exptl_absorpt_correction_T_max  .8364
_exptl_absorpt_correction_T_min  .5243
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .055
_refine_diff_density_max         2.349
_refine_diff_density_min         -1.851
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.54(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1503
_refine_ls_number_reflns         12437
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                12038
_reflns_number_total             21073
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b718885d.txt
_cod_data_source_block           MARII
_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_database_code               7003709