The formation of sulfur macrocycles containing dialkyne units
Davies, John E.; Hope-Weeks, Louisa J.; Mays, Martin J.; Raithby, Paul R.; Chemical Communications  (2000) 1411–; doi:10.1039/b003720f

data_7110999
_publ_section_title
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 The formation of sulfur macrocycles containing dialkyne units
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1411
_journal_paper_doi               10.1039/b003720f
_journal_year                    2000
_chemical_formula_sum            'C21 H12 Co4 O11 S3'
_chemical_formula_weight         772.21
_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
_cell_angle_alpha                97.388(2)
_cell_angle_beta                 93.166(2)
_cell_angle_gamma                96.499(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3957(3)
_cell_length_b                   10.4236(3)
_cell_length_c                   12.7370(3)
_cell_measurement_temperature    180(2)
_cell_volume                     1356.52(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       NoniusKappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10450
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.690
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.671
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.207
_refine_ls_goodness_of_fit_obs   0.879
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      0.879
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          5422
_reflns_number_total             6217
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003720fsup1.cif
_cod_data_source_block           complex1a
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0190P] 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^)+(0.0612P)^2^+0.0190P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110999