2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
Sun, Yu-Xi; Zhang, Ran; Tian, Lai-Jin; Xu, Lai-Xiang; Sun Shan-Li; Acta Crystallographica Section E 62 (2006) o4433–o4435; doi:10.1107/S1600536806036245

data_2210543
_publ_section_title
;
 2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
;
_journal_coeditor_code           CI2161
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4433
_journal_page_last               o4435
_journal_paper_doi               10.1107/S1600536806036245
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H9 Br2 N O2'
_chemical_formula_moiety         'C9 H9 Br2 N O2'
_chemical_formula_sum            'C9 H9 Br2 N O2'
_chemical_formula_weight         322.99
_chemical_name_systematic
;
2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7541(9)
_cell_length_b                   21.9752(11)
_cell_length_c                   5.0082(3)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.955
_cell_measurement_theta_min      2.172
_cell_volume                     2064.00(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        >
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.827
_exptl_absorpt_correction_T_max  0.4071
_exptl_absorpt_correction_T_min  0.1113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.430
_refine_ls_abs_structure_details 'Flack (1983), 936 Friedel pairs'
_refine_ls_abs_structure_Flack   0.027(12)
_refine_ls_extinction_coef       0.0081(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0326P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                2009
_reflns_number_total             2139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2064.01(19)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2210543
_cod_database_fobs_code          2210543