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_7021694
_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         'C129 H96 Lu2 N24, 6(C F3 O3 S), 4(C2 H3 N)'
_chemical_formula_sum            'C143 H108 F18 Lu2 N28 O18 S6'
_chemical_formula_weight         3390.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 130.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3243(3)
_cell_length_b                   23.0931(3)
_cell_length_c                   23.8096(4)
_cell_measurement_reflns_used    14563
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      73.4599
_cell_measurement_theta_min      3.0944
_cell_volume                     7680.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33788
_diffrn_reflns_theta_full        67.29
_diffrn_reflns_theta_max         73.62
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.3947
_exptl_crystal_size_mid          0.3334
_exptl_crystal_size_min          0.0558
_platon_squeeze_details
;
;
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         15190
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                11834
_reflns_number_total             15190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50941a.txt
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     '-P 2YC'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7021694