Monitoring helical twists and effective molarities in dinuclear triple-stranded lanthanide helicates.
Ryan, Patrick E.; Guénée, Laure; Piguet, Claude; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11047–11055; doi:10.1039/c3dt50941a

data_7021693
_publ_section_title
;
 Monitoring helical twists and effective molarities in dinuclear
 triple-stranded lanthanide helicates.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11047
_journal_page_last               11055
_journal_paper_doi               10.1039/c3dt50941a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C131 H96 F6 La2 N24 O6 S2, 6(C2 H3 N), 4(C F3 O3 S), 6(C6 H6)'
_chemical_formula_sum            'C183 H150 F18 La2 N30 O18 S6'
_chemical_formula_weight         3869.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.1435(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.4414(5)
_cell_length_b                   17.70112(17)
_cell_length_c                   33.7386(5)
_cell_measurement_reflns_used    27574
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      73.2683
_cell_measurement_theta_min      2.7229
_cell_volume                     17240.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX-ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            50385
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.43
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    5.257
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.1975
_exptl_crystal_size_min          0.1132
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                15646
_reflns_number_total             16936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50941a.txt
_cod_data_source_block           5
_cod_original_cell_volume        17240.6(4)
_cod_database_code               7021693