Intermolecular interactions and molecular geometry in molecular complexes of <i>N</i>,<i>N</i>-dimethylaniline: the 1:1 complex with 1,2,4,5-tetracyanobenzene
Dahl, Tor; Acta Crystallographica Section C 56 (2000) 708–710; doi:10.1107/S0108270100003590

data_2011023
_publ_section_title
;
 Intermolecular interactions and molecular geometry in molecular
 complexes of <i>N</i>,<i>N</i>-dimethylaniline: the 1:1 complex with
 1,2,4,5-tetracyanobenzene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              708
_journal_page_last               710
_journal_paper_doi               10.1107/S0108270100003590
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C8 H11 N, C10 H2 N4'
_chemical_formula_sum            'C18 H13 N5'
_chemical_formula_weight         299.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.44(4)
_cell_angle_beta                 87.05(3)
_cell_angle_gamma                80.30(3)
_cell_formula_units_Z            2
_cell_length_a                   7.325(3)
_cell_length_b                   7.982(4)
_cell_length_c                   13.452(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.13
_cell_measurement_theta_min      6.45
_cell_volume                     746.8(6)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0401
_diffrn_reflns_av_sigmaI/netI    .0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3648
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Platon (Spek, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .15
_refine_diff_density_max         .327
_refine_diff_density_min         -.289
_refine_ls_extinction_coef       .013(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .0732
_refine_ls_R_factor_gt           .0427
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.2695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1498
_reflns_number_gt                2501
_reflns_number_total             3603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1110.cif
_cod_data_source_block           DMA-TCNB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not mesured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.2695P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0806P)^2^+0.2695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011023