Pinwheel motifs: formation of unusual homo- and hetero-nuclear aggregates via bridging thiolates
Amoroso, Angelo J.; Chung, Simon S. M.; Spencer, Douglas J. E.; Danks, Jonathan P.; Glenny, Mark W.; Blake, Alexander J.; Cooke, Paul A.; Wilson, Claire; Schröder, Martin; Chemical Communications (Cambridge, United Kingdom)  (2003) 2020–2021; doi:10.1039/b303851c

data_7103828
_publ_section_title
;
 Pinwheel motifs: formation of unusual homo- and hetero-nuclear
 aggregates via bridging thiolates
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2020
_journal_page_last               2021
_journal_paper_doi               10.1039/b303851c
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_sum            'C34 H65 B4 F16 N9 Ni6 S8'
_chemical_formula_weight         1555.93
_space_group_IT_number           211
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_space_group_name_H-M   'I 4 3 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   25.796(5)
_cell_length_b                   25.796(5)
_cell_length_c                   25.796(5)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10
_cell_volume                     17166(6)
_computing_cell_refinement       'Stadi-4 (Stoe & Cie, 1996a)'
_computing_data_collection       'Stadi-4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe Stadi-4 four circle'
_diffrn_measurement_method       omega-theta
_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  0.094
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4060
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        'random variation +/-2.4'
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       tablet
_exptl_crystal_F_000             9504
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.95
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_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1899
_refine_ls_number_restraints     58
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_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+262.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                1422
_reflns_number_total             1899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303851c.txt
_cod_data_source_block           ni3pzs
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+262.3P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+262.3P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7103828