4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate–<i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1)
Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan; Acta Crystallographica Section E 68 (2012) o3002–; doi:10.1107/S1600536812039864

data_2236732
_publ_section_title
;
 4-(Naphthalene-2-carboxamido)pyridin-1-ium
 thiocyanate--<i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1)
;
_journal_coeditor_code           XU5617
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3002
_journal_paper_doi               10.1107/S1600536812039864
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H13 N2 O +, N C S -, C16 H12 N2 O'
_chemical_formula_moiety         'C16 H13 N2 O +, C N S -, C16 H12 N2 O'
_chemical_formula_sum            'C33 H25 N5 O2 S'
_chemical_formula_weight         555.64
_chemical_name_systematic
;
4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate--
<i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.047(5)
_cell_angle_beta                 77.566(5)
_cell_angle_gamma                71.684(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2667(4)
_cell_length_b                   12.9008(7)
_cell_length_c                   13.5579(8)
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5
_cell_measurement_theta_min      3.3
_cell_volume                     1339.45(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9408
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.01
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Agilent, 2011) based on expressions derived from Clark &
Reid
(1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         9408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.2899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                8399
_reflns_number_total             9408
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5617.cif
_cod_data_source_block           I
_cod_database_code               2236732
_cod_database_fobs_code          2236732