Structures of (1) <i>N</i>-(2-pyridyl)-, (2) <i>N</i>-(3-pyridyl)- and (3) <i>N</i>-(4-pyridyl)-<i>N</i>'-(4-chlorophenyl)urea
Magueres, P.Le.; Ouahab, L.; Hocquet, A.; Fournier, J.; Acta Crystallographica Section C 50 (1994) 1507–1511; doi:10.1107/S0108270193013885

data_2010065
_publ_section_title
;
 Structures of (1) <i>N</i>-(2-pyridyl)-, (2) <i>N</i>-(3-pyridyl)- and
 (3) <i>N</i>-(4-pyridyl)-<i>N</i>'-(4-chlorophenyl)urea
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1507
_journal_page_last               1511
_journal_paper_doi               10.1107/S0108270193013885
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H10 Cl N3 O'
_chemical_formula_weight         247.69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.628(5)
_cell_length_b                   10.573(2)
_cell_length_c                   6.559(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     1153.1(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1112
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       Prisms
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.027
_refine_ls_extinction_coef       1.869E-7
_refine_ls_extinction_method     |F~calc~|/1+gI~c~
_refine_ls_goodness_of_fit_obs   1.464
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     194
_refine_ls_number_reflns         844
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.32
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s(I)^2^ + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          844
_reflns_number_total             1112
_reflns_observed_criterion       I>=3\s
_cod_data_source_file            pa1069.cif
_cod_data_source_block           pa1069_structure_2_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s(I)^2^ +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s(I)^2^ + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1153.0(10)
_cod_original_formula_sum        'C12 H10 Cl1 N3 O1'
_cod_database_code               2010065