Crystal structure of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene, C~10~H~2~Br (OCH~3~)~5~
Sörgel, S.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 278–280; doi:

data_8101976
_publ_section_title
;
Crystal structure of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene, C~10~H~2~Br
(OCH~3~)~5~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              278
_journal_page_last               280
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C15 H17 Br O5'
_chemical_formula_weight         357.20
_chemical_melting_point          372.5(5)
_chemical_name_systematic
; 
 2-bromo-1,4,5,7,8-pentamethoxynaphthalene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.145(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.295(2)
_cell_length_b                   23.628(5)
_cell_length_c                   16.610(3)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.219
_cell_volume                     4429.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi/omega, 0.3 deg in omega'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54835
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.906
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         13518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0494P)^2^+4.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                10264
_reflns_number_total             13518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1784.cff
_cod_data_source_block           sad
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '372-373 K' was changed to '372.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4429.5(15)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101976