Bis[4-(dimethylamino)phenyl](<i>N</i>-methylcarbamoyl)amine, C~18~H~24~N~4~O
Fujii, I.; Hirayama, N.; Aoyama, N.; Miike, A.; Acta Crystallographica Section C 51 (1995) 2198–2200; doi:10.1107/S0108270195006196

data_2003975
_publ_section_title
;
 Bis[4-(dimethylamino)phenyl](<i>N</i>-methylcarbamoyl)amine,
 C~18~H~24~N~4~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2198
_journal_page_last               2200
_journal_paper_doi               10.1107/S0108270195006196
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H24 N4 O'
_chemical_formula_weight         312.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.811(7)
_cell_length_b                   10.177(1)
_cell_length_c                   16.006(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     3499.8(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
;
TEXSAN (Molecular Structure Corporation, 1992)
;
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5558
_diffrn_reflns_theta_max         59.98
_diffrn_standards_decay_%        -10.8
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       3.86E-6
_refine_ls_extinction_method     '|F~calc~|/(1 + gI~calc~)'
_refine_ls_goodness_of_fit_obs   2.85
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     575
_refine_ls_number_reflns         3051
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          3051
_reflns_number_total             5493
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1171.cif
_cod_data_source_block           as1171a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_cell_volume        3500.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H24 N4 O1'
_cod_database_code               2003975