Crystal Engineering with Bis(thiourea) Derivatives†
Succaw, Gary L.; Weakley, Timothy J. R.; Han, Fusan; Doxsee, Kenneth M.; Crystal Growth & Design 5 (2005) 2288–; doi:10.1021/cg050162c

data_4505191
_publ_section_title
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 Crystal Engineering with Bis(thiourea) Derivatives&#x2020;
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2288
_journal_paper_doi               10.1021/cg050162c
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C18 H30 N4 S2 '
_chemical_formula_sum            'C18 H30 N4 S2'
_chemical_formula_weight         366.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2002-11-17
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 101.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.055(9)
_cell_length_b                   12.437(3)
_cell_length_c                   8.824(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      8.1
_cell_volume                     4206.2(17)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Nonius CAD-4 serial diffractometer'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.01977
_diffrn_orient_matrix_UB_12      -0.05111
_diffrn_orient_matrix_UB_13      -0.03332
_diffrn_orient_matrix_UB_21      -0.01618
_diffrn_orient_matrix_UB_22      0.06205
_diffrn_orient_matrix_UB_23      -0.02980
_diffrn_orient_matrix_UB_31      0.00528
_diffrn_orient_matrix_UB_32      -0.00137
_diffrn_orient_matrix_UB_33      -0.10647
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealedX-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_av_sigmaI/netI    0.280
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3315
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.16
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.252
_refine_ls_R_factor_gt           0.121
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.025I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.228
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                1241
_reflns_number_total             3093
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            cg050162csi20050909_024735.cif
_cod_data_source_block           GS1102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4206.2(16)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C18 H30 N4 S2 '
_cod_database_code               4505191