4-Bromobenzoyl 4-bromobenzoate monohydrate
Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard; Acta Crystallographica Section E 67 (2011) o1662–; doi:10.1107/S1600536811022264

data_2230848
_publ_section_title
;
 4-Bromobenzoyl 4-bromobenzoate monohydrate
;
_journal_coeditor_code           RZ2605
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1662
_journal_paper_doi               10.1107/S1600536811022264
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H8 Br2 O3 , H2 O'
_chemical_formula_moiety         'C14 H8 Br2 O3, H2 O'
_chemical_formula_sum            'C14 H10 Br2 O4'
_chemical_formula_weight         402.04
_chemical_name_common
;
<i>para</i>-bromobenzoic acid anhydride
;
_chemical_name_systematic
;
4-Bromobenzoyl 4-bromobenzoate monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6118(3)
_cell_length_b                   28.2378(7)
_cell_length_c                   3.88980(10)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.89
_cell_volume                     1385.27(6)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            11620
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    5.861
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0068P)^2^+7.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                1519
_reflns_number_total             1728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2605.cif
_cod_data_source_block           I
_cod_database_code               2230848
_cod_database_fobs_code          2230848