<i>N,N</i>'-Di-2-naphthylpyridine-2,6-dicarboxamide
Qi, Jianying; Zhou, Zhongyuan; Chan, Albert S. C.; Acta Crystallographica Section E 57 (2001) o749–o750; doi:10.1107/S1600536801012028

data_2200393
_publ_section_title
;
 <i>N,N</i>'-Di-2-naphthylpyridine-2,6-dicarboxamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o749
_journal_page_last               o750
_journal_paper_doi               10.1107/S1600536801012028
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C27 H19 N3 O2'
_chemical_formula_moiety         'C27 H19 N3 O2'
_chemical_formula_sum            'C27 H19 N3 O2'
_chemical_formula_weight         417.45
_chemical_name_systematic
;
N,N'-Di-2-naphthylpyridine-2,6-dicarboxamide
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.122(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.816(3)
_cell_length_b                   14.965(4)
_cell_length_c                   15.936(5)
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2038.9(11)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SHELXTL-NT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  .0902
_diffrn_reflns_av_sigmaI/netI    .1506
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13601
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    .088
_exptl_absorpt_correction_T_max  .9948
_exptl_absorpt_correction_T_min  .9759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         .175
_refine_diff_density_min         -.164
_refine_ls_extinction_coef       .0050(4)
_refine_ls_extinction_method     SHELXTL97
_refine_ls_goodness_of_fit_ref   .753
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .754
_refine_ls_R_factor_all          .1714
_refine_ls_R_factor_gt           .0436
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1053
_reflns_number_gt                1538
_reflns_number_total             4710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6064.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_cell_volume        2039.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200393