<i>N</i>,<i>N</i>'-(1,2-phenylene)bis(pyridine-2-carboxamide) and <i>N</i>,<i>N</i>'-(1,2-cyclohexanediyl)bis(pyridine-2-carboxamide) toluene hemisolvate
Lin, Jun; Zhang, Jun-Yong; Xu, Yan; Ke, Xiao-Kang; Guo, Zijian; Acta Crystallographica Section C 57 (2001) 192–194; doi:10.1107/S0108270100016395

data_2011770
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(1,2-phenylene)bis(pyridine-2-carboxamide) and
 <i>N</i>,<i>N</i>'-(1,2-cyclohexanediyl)bis(pyridine-2-carboxamide)
 toluene hemisolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              192
_journal_page_last               194
_journal_paper_doi               10.1107/S0108270100016395
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C18 H20 N4 O2 , 0.5C7 H8'
_chemical_formula_sum            'C21.5 H24 N4 O2'
_chemical_formula_weight         370.45
_chemical_name_systematic
;
N,N'-(1,2-cyclohexanediyl)bis(pyridine-2-carboxamide)
;
_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           SHELXL97
_cell_angle_alpha                88.52(3)
_cell_angle_beta                 64.39(3)
_cell_angle_gamma                89.70(3)
_cell_formula_units_Z            2
_cell_length_a                   9.899(2)
_cell_length_b                   10.492(2)
_cell_length_c                   10.795(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.62
_cell_measurement_theta_min      2.38
_cell_volume                     1010.7(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .007
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3764
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .24
_refine_diff_density_max         .27
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       .046(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .173
_reflns_number_gt                2552
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1486.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               2011770
_cod_database_fobs_code          2011770