Lanthanide triple-stranded helicates: controlling the yield of the heterobimetallic species.
Jensen, Thomas B.; Scopelliti, Rosario; Bünzli, Jean-Claude G; Inorganic chemistry 45 (2006) 7806–7814; doi:10.1021/ic0608501

data_4350414
_publ_section_title
;
 Lanthanide triple-stranded helicates: controlling the yield of the
 heterobimetallic species.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7806
_journal_page_last               7814
_journal_paper_doi               10.1021/ic0608501
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C129 H126 Cl3 N27 O3 Pr2, 6(Cl O4), 4(C3 H5 N), 6(C2 H3 N)'
_chemical_formula_sum            'C153 H164 Cl9 N37 O27 Pr2'
_chemical_formula_weight         3554.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                103.871(8)
_cell_angle_beta                 101.424(7)
_cell_angle_gamma                95.750(8)
_cell_formula_units_Z            2
_cell_length_a                   15.0272(13)
_cell_length_b                   19.214(2)
_cell_length_c                   30.105(2)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      17.6875
_cell_measurement_theta_min      2.1724
_cell_volume                     8171.4(13)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and 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  0.1411
_diffrn_reflns_av_sigmaI/netI    0.4167
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48975
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.919
_refine_diff_density_min         -0.668
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1839
_refine_ls_number_reflns         25306
_refine_ls_number_restraints     687
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.2450
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                6460
_reflns_number_total             25306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0608501si20060517_062313.cif
_cod_data_source_block           tj121
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350414