<i>N</i>-(4-Chlorophenyl)picolinamide
Zhang, Qiang; Zhang, Shu-Ping; Shao, Si-Chang; Acta Crystallographica Section E 62 (2006) o4695–o4696; doi:10.1107/S1600536806038670

data_2210553
_publ_section_title
;
 <i>N</i>-(4-Chlorophenyl)picolinamide
;
_journal_coeditor_code           CI2174
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4695
_journal_page_last               o4696
_journal_paper_doi               10.1107/S1600536806038670
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H9 Cl N2 O'
_chemical_formula_moiety         'C12 H9 Cl N2 O'
_chemical_formula_sum            'C12 H9 Cl N2 O'
_chemical_formula_weight         232.66
_chemical_name_systematic
;
N-(4-Chlorophenyl)picolinamide
;
_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                87.358(4)
_cell_angle_beta                 86.463(4)
_cell_angle_gamma                77.518(4)
_cell_formula_units_Z            2
_cell_length_a                   6.308(3)
_cell_length_b                   8.251(3)
_cell_length_c                   10.766(4)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.53
_cell_volume                     545.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.8534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0698P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1294
_reflns_number_total             1940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2174.cif
_cod_data_source_block           I
_cod_original_cell_volume        545.8(4)
_cod_database_code               2210553
_cod_database_fobs_code          2210553