3-[(2-Bromo-4-methylphenyl)iminomethyl]-2-hydroxy-5-methylbenzaldehyde
Elmali, Ayhan; Elerman, Yalc̨in; Svoboda, Ingrid; Acta Crystallographica Section C 54 (1998) 1464–1466; doi:10.1107/S0108270198008002

data_2007752
_publ_section_title
;
 3-[(2-Bromo-4-methylphenyl)iminomethyl]-2-hydroxy-5-methylbenzaldehyde
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1464
_journal_page_last               1466
_journal_paper_doi               10.1107/S0108270198008002
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C16 H14 Br N O2'
_chemical_formula_weight         332.19
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.735(3)
_cell_length_b                   4.600(3)
_cell_length_c                   15.654(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      13.82
_cell_measurement_theta_min      3.13
_cell_volume                     1377.5(9)
_computing_cell_refinement       'Nonius diffractometer control software'
_computing_data_collection
'Nonius Diffractometer Control Software (Nonius, 1993)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.130
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5143
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1323
_reflns_number_total             2575
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1023.cif
_cod_data_source_block           os1023
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0279P)^2^] where P = Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0279P)^2^]
where P = Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007752