1-Dibromomethyl-4-methoxy-2-nitrobenzene
Fun, Hoong-Kun; Goh, Jia Hao; Chandrakantha, B.; Isloor, Arun M.; Acta Crystallographica Section E 65 (2009) o2193–o2194; doi:10.1107/S1600536809031833

data_2223225
_publ_section_title
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 1-Dibromomethyl-4-methoxy-2-nitrobenzene
;
_journal_coeditor_code           WN2343
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2193
_journal_page_last               o2194
_journal_paper_doi               10.1107/S1600536809031833
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H7 Br2 N O3'
_chemical_formula_moiety         'C8 H7 Br2 N O3'
_chemical_formula_sum            'C8 H7 Br2 N O3'
_chemical_formula_weight         324.97
_chemical_name_systematic
;
1-Dibromomethyl-4-methoxy-2-nitrobenzene
;
_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                106.2850(10)
_cell_angle_beta                 99.6910(10)
_cell_angle_gamma                102.4010(10)
_cell_formula_units_Z            4
_cell_length_a                   7.95910(10)
_cell_length_b                   11.1949(2)
_cell_length_c                   12.2509(2)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.08
_cell_measurement_theta_min      2.18
_cell_volume                     992.45(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32659
_diffrn_reflns_theta_full        35.26
_diffrn_reflns_theta_max         35.26
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.147
_exptl_absorpt_correction_T_max  0.3111
_exptl_absorpt_correction_T_min  0.2096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         8800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.2346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                7332
_reflns_number_total             8800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2343.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2223225
_cod_database_fobs_code          2223225