<i>O</i>-(2-<i>tert</i>-Butyl-6-dimethylthiocarbamoyl-4-methylphenyl) <i>N</i>,<i>N</i>-dimethylthiocarbamate dichloromethane solvate
Castillo, Ivan; Flores-Figueroa, Aarón; Hernández-Ortega, Simón; Acta Crystallographica Section C 59 (2003) o577–o579; doi:10.1107/S010827010301905X

data_2013602
_publ_section_title
;
 <i>O</i>-(2-<i>tert</i>-Butyl-6-dimethylthiocarbamoyl-4-methylphenyl)
 <i>N</i>,<i>N</i>-dimethylthiocarbamate dichloromethane solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o577
_journal_page_last               o579
_journal_paper_doi               10.1107/S010827010301905X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H26 N2 O S2, C H2 Cl2'
_chemical_formula_moiety         'C17 H26 N2 O S2, C H2 Cl2'
_chemical_formula_sum            'C18 H28 Cl2 N2 O S2'
_chemical_formula_weight         423.44
_chemical_melting_point          .36E-305
_chemical_name_systematic
;
 O-(2-tert-butyl-6-dimethylcarbonothioyl-4-methyl-phenyl)
dimethylthiocarbamoate dichloromethane solvate.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.7910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5032(5)
_cell_length_b                   21.4599(10)
_cell_length_c                   11.7601(7)
_cell_measurement_reflns_used    5414
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.53
_cell_volume                     2194.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, Date) '
_computing_data_reduction        'SAINT (Bruker, Date)'
_computing_molecular_graphics    'SHELXTL (Bruker, Date)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                2621
_reflns_number_total             3851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1269.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013602
_cod_database_fobs_code          2013602