(8-Bromonaphthalen-1-yl)methyl 8-bromo-1-naphthoate
Novak, Igor; Wei, Li; Harrison, Leslie J; Acta Crystallographica Section E 62 (2006) o4977–o4978; doi:10.1107/S1600536806041948

data_2211094
_publ_section_title
;
 (8-Bromonaphthalen-1-yl)methyl 8-bromo-1-naphthoate
;
_journal_coeditor_code           KP2052
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4977
_journal_page_last               o4978
_journal_paper_doi               10.1107/S1600536806041948
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H14 Br2 O2'
_chemical_formula_moiety         'C22 H14 Br2 O2'
_chemical_formula_sum            'C22 H14 Br2 O2'
_chemical_formula_weight         470.15
_chemical_melting_point          168
_chemical_name_systematic        8-bromonaphthalene-1-carboxylate
_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'
_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                 110.716(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.477(7)
_cell_length_b                   8.824(4)
_cell_length_c                   14.006(6)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      17.73
_cell_measurement_theta_min      2.81
_cell_volume                     1789.1(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0691
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  0.8391
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
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_refine_diff_density_max         0.638
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3153
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_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2363
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1789.0(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211094
_cod_database_fobs_code          2211094