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_4505193
_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         'C21 H36 N4 S2 '
_chemical_formula_sum            'C21 H36 N4 S2'
_chemical_formula_weight         408.66
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2001-05-07
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.975(2)
_cell_length_b                   16.975(2)
_cell_length_c                   17.007(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      13.3
_cell_volume                     4900.6(10)
_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  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_orient_matrix_UB_11      0.05701
_diffrn_orient_matrix_UB_12      -0.00757
_diffrn_orient_matrix_UB_13      0.01272
_diffrn_orient_matrix_UB_21      0.01462
_diffrn_orient_matrix_UB_22      0.02021
_diffrn_orient_matrix_UB_23      -0.05327
_diffrn_orient_matrix_UB_31      0.00250
_diffrn_orient_matrix_UB_32      0.05482
_diffrn_orient_matrix_UB_33      0.02140
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2412
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.84
_refine_ls_goodness_of_fit_ref   2.44
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.107
_refine_ls_R_factor_gt           0.078
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~/[\s^2^(I) + (0.020I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.149
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1095
_reflns_number_total             2179
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            cg050162csi20050909_024735.cif
_cod_data_source_block           GS0501
_cod_depositor_comments
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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        4900.4(8)
_cod_original_sg_symbol_H-M      'I 41/a     '
_cod_original_formula_sum        'C21 H36 N4 S2 '
_cod_database_code               4505193