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_7003708
_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
;
2(C42 H39 N9 Os), 4(F6 P), 3(C2 H3 N)
;
_chemical_formula_sum            'C90 H87 F24 N21 Os2 P4'
_chemical_formula_weight         2423.3
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.535(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   12.9021(6)
_cell_length_b                   26.5183(15)
_cell_length_c                   14.0363(6)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      4.15
_cell_volume                     4800.7(4)
_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  .029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61559
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  .7171
_exptl_absorpt_correction_T_min  .4708
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          .304
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .125
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.7
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.71(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         17590
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .0243
_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         .031
_reflns_Friedel_coverage         .973
_reflns_number_gt                17590
_reflns_number_total             20649
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b718885d.txt
_cod_data_source_block           RIMA
_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'
_cod_database_code               7003708