Stacked molecular triangles: self-assembly using coordination chemistry and hydrogen bonding
Qin, Zengquan; Jennings, Michael C.; Puddephatt, Richard J.; Chemical Communications  (2001) 2676–; doi:10.1039/b109784a

data_7125544
_publ_section_title
;
 Stacked molecular triangles: self-assembly using coordination chemistry
 and hydrogen bonding
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2676
_journal_paper_doi               10.1039/b109784a
_journal_year                    2001
_chemical_formula_sum            'C96 H105 F18 N15 O25 Pt3 S6'
_chemical_formula_weight         2988.58
_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                79.115(3)
_cell_angle_beta                 84.232(3)
_cell_angle_gamma                77.554(3)
_cell_formula_units_Z            2
_cell_length_a                   15.2398(9)
_cell_length_b                   18.1540(10)
_cell_length_c                   23.4615(13)
_cell_measurement_temperature    200(2)
_cell_volume                     6212.2(6)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43817
_diffrn_reflns_theta_full        21.99
_diffrn_reflns_theta_max         21.99
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.7168
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.231
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         15006
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          5.208
_refine_ls_shift/su_mean         0.125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.3076
_reflns_number_gt                8067
_reflns_number_total             15006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109784a.txt
_cod_data_source_block           00157
_cod_depositor_comments
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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/RSC/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               7125544