1-(Dibromomethyl)-4-methoxy-2-methylbenzene
Liu, Xiaoming; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.; Acta Crystallographica Section C 57 (2001) 317–318; doi:10.1107/S0108270100019375

data_2011789
_publ_section_title
;
 1-(Dibromomethyl)-4-methoxy-2-methylbenzene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              317
_journal_page_last               318
_journal_paper_doi               10.1107/S0108270100019375
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H10 Br2 O'
_chemical_formula_sum            'C9 H10 Br2 O'
_chemical_formula_weight         293.99
_chemical_name_systematic
;
3-Methyl-4-(dibromomethyl)methoxybenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.104(4)
_cell_angle_beta                 77.038(4)
_cell_angle_gamma                67.310(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4692(5)
_cell_length_b                   8.7343(7)
_cell_length_c                   8.9090(7)
_cell_measurement_reflns_used    5761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.26
_cell_volume                     495.34(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius kappaCCD area detector diffractometer'
_diffrn_measurement_method       'Area detector scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0606
_diffrn_reflns_av_sigmaI/netI    .0782
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5761
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    8.132
_exptl_absorpt_correction_T_max  .9231
_exptl_absorpt_correction_T_min  .3956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 (SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .01
_refine_diff_density_max         .679
_refine_diff_density_min         -.767
_refine_ls_extinction_coef       .012(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          .0676
_refine_ls_R_factor_gt           .0452
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1090
_reflns_number_gt                1698
_reflns_number_total             2258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1445.cif
_cod_data_source_block           II
_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_original_cell_volume        495.34(6)
_cod_database_code               2011789