12,12'-[2,2'-Oxybis(ethane-2,1-diyl)bis(oxy)]bis[(<i>R</i>~p~)-4-bromo[2.2]paracyclophane]
Hong, Bing; Ma, Yudao; Duan, Wenzeng; He, Fuyan; Zhao, Lei; Acta Crystallographica Section E 67 (2011) o950–; doi:10.1107/S1600536811010051

data_2229650
_publ_section_title
;
 12,12'-[2,2'-Oxybis(ethane-2,1-diyl)bis(oxy)]bis[(<i>R</i>~p~)-4-bromo[2.2]paracyclophane]
;
_journal_coeditor_code           FY2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o950
_journal_paper_doi               10.1107/S1600536811010051
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H36 Br2 O3'
_chemical_formula_moiety         'C36 H36 Br2 O3'
_chemical_formula_sum            'C36 H36 Br2 O3'
_chemical_formula_weight         676.47
_chemical_name_systematic
;
12,12'-[2,2'-Oxybis(ethane-2,1-diyl)bis(oxy)]bis[(<i>R</i>~p~)-
4-bromo[2.2]paracyclophane]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.850(4)
_cell_length_b                   12.019(5)
_cell_length_c                   28.242(12)
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.84
_cell_volume                     3004(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12887
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.7176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.352
_refine_ls_abs_structure_details 'Flack (1983), 1839 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0252P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3692
_reflns_number_total             4331
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2003.cif
_cod_data_source_block           I
_cod_database_code               2229650
_cod_database_fobs_code          2229650