3,3'-Di-<i>tert</i>-butyl-1,1'-[1,3-phenylenebis(methylene)]diurea
Saeed, Musabbir A.; Fronczek, Frank R.; Hossain, Md. Alamgir; Acta Crystallographica Section E 66 (2010) o656–o657; doi:10.1107/S1600536810005866

data_2225201
_publ_section_title
;
 3,3'-Di-<i>tert</i>-butyl-1,1'-[1,3-phenylenebis(methylene)]diurea
;
_journal_coeditor_code           CI5033
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o656
_journal_page_last               o657
_journal_paper_doi               10.1107/S1600536810005866
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H30 N4 O2'
_chemical_formula_moiety         'C18 H30 N4 O2'
_chemical_formula_sum            'C18 H30 N4 O2'
_chemical_formula_weight         334.46
_chemical_name_common
;
1,1'-[1,3-Phenylenebis(methylene)]bis(3-<i>tert</i>-butylurea)
;
_chemical_name_systematic
;
3,3'-Di-<i>tert</i>-butyl-1,1'-[1,3-phenylenebis(methylene)]diurea
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.070(4)
_cell_length_b                   11.760(3)
_cell_length_c                   18.221(3)
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     3872.0(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler
;
_diffrn_measurement_method       '\w and \f 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  0.081
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43147
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_gt           0.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+3.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.202
_refine_ls_wR_factor_ref         0.235
_reflns_number_gt                2158
_reflns_number_total             3781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_Hall     '-P 2ac 2ab '
_cod_database_code               2225201
_cod_database_fobs_code          2225201