<i>N</i>-(4-Bromophenyl)-5,6-dichloronicotinamide and 6-Chloro-5-fluoro-<i>N</i>-(3-pyridyl)nicotinamide
Jethmalani, J. M.; Camp, A. G.; Soman, N. G.; Hawley, J. W.; Setliff, F. L.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 438–441; doi:10.1107/S0108270195012078

data_2004488
_publ_section_title
;
 <i>N</i>-(4-Bromophenyl)-5,6-dichloronicotinamide and
 6-Chloro-5-fluoro-<i>N</i>-(3-pyridyl)nicotinamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              438
_journal_page_last               441
_journal_paper_doi               10.1107/S0108270195012078
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C11 H7 Cl1 F1 N3 O1'
_chemical_formula_sum            'C11 H7 Cl F N3 O'
_chemical_formula_weight         251.6
_chemical_name_systematic
;
N-(3-pyridyl)-6-chloro-5-fluoronicotinamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.370(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.995(2)
_cell_length_b                   12.483(2)
_cell_length_c                   11.320(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.32
_cell_measurement_theta_min      5.5
_cell_volume                     1072.2(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXS86
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2031
_diffrn_reflns_reduction_process XSCANS
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        7.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       cube
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    'H atoms refined as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1416
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0671
_refine_ls_wR_factor_obs         0.0588
_reflns_number_observed          1416
_reflns_number_total             1889
_reflns_observed_criterion       >7.0sigma(F)
_cod_data_source_file            cr1196.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0008F^2^]' 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^(F) + 0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1072.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C11 H7 Cl1 F1 N3 O1'
_cod_database_code               2004488