Clathrochelate-based bipyridyl ligands of nanoscale dimensions: easy-to-access building blocks for supramolecular chemistry
Wise, Matthew D.; Ruggi, Albert; Pascu, Mirela; Scopelliti, Rosario; Severin, Kay; Chemical Science 4 (2013) 1658–; doi:10.1039/c3sc50155h

data_1514469
_publ_section_title
;
 Clathrochelate-based bipyridyl ligands of nanoscale dimensions:
 easy-to-access building blocks for supramolecular chemistry
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1658
_journal_paper_doi               10.1039/c3sc50155h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety
'C124 H128 B8 Cl4 Fe4 N32 O36 Re4, 8(C H Cl3)'
_chemical_formula_sum            'C132 H136 B8 Cl28 Fe4 N32 O36 Re4'
_chemical_formula_weight         4794.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                93.07(3)
_cell_angle_beta                 90.55(3)
_cell_angle_gamma                110.44(3)
_cell_formula_units_Z            1
_cell_length_a                   16.163(3)
_cell_length_b                   20.152(4)
_cell_length_c                   20.252(4)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     6169(2)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_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 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p 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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24238
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00024(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         14339
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2787
_reflns_number_gt                8157
_reflns_number_total             14339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50155h.txt
_cod_data_source_block           mp013
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1514469