Diazadithiafulvalenes as electron donor reagents
Koizumi, Toshio; Bashir, Nadeem; Kennedy, Alan R.; Murphy, John A.; Journal of the Chemical Society, Perkin Transactions 1  (1999) 3637–; doi:10.1039/a906684e

data_7213164
_publ_section_title
;
 Diazadithiafulvalenes as electron donor reagents
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3637
_journal_paper_doi               10.1039/a906684e
_journal_year                    1999
_chemical_formula_moiety         'C18 H18 N2 O2 S2 '
_chemical_formula_sum            'C18 H18 N2 O2 S2'
_chemical_formula_weight         358.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Aug  2 12:18:38 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.647(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4859(8)
_cell_length_b                   9.025(1)
_cell_length_c                   16.407(1)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    123
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      13.8
_cell_volume                     1689.3(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    Sir
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.04246
_diffrn_orient_matrix_UB_12      0.07854
_diffrn_orient_matrix_UB_13      -0.02781
_diffrn_orient_matrix_UB_21      0.05643
_diffrn_orient_matrix_UB_22      0.01200
_diffrn_orient_matrix_UB_23      0.05075
_diffrn_orient_matrix_UB_31      0.05193
_diffrn_orient_matrix_UB_32      -0.07722
_diffrn_orient_matrix_UB_33      -0.02042
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4327
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        13.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       block
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       5.9(17)x10^-7^
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.570
_refine_ls_hydrogen_treatment    'refine Biso'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0653
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          2344
_reflns_number_total             4128
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            906684esup1.cif
_cod_data_source_block           Murph3_C18H18O2N2S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C18 H18 N2 O2 S2 '
_cod_database_code               7213164