1,1'-Bicyclohexyl-1,1'-diyl 1,1'-biphenyl-2,2'-dicarboxylate
Fun, Hoong-Kun; Quah, Ching Kheng; Wu, Dongdong; Zhang, Yan; Acta Crystallographica Section E 68 (2012) o1627–; doi:10.1107/S1600536812018478

data_2235094
_publ_section_title
;
 1,1'-Bicyclohexyl-1,1'-diyl 1,1'-biphenyl-2,2'-dicarboxylate
;
_journal_coeditor_code           IS5122
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1627
_journal_paper_doi               10.1107/S1600536812018478
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H28 O4'
_chemical_formula_moiety         'C26 H28 O4'
_chemical_formula_sum            'C26 H28 O4'
_chemical_formula_weight         404.48
_chemical_name_common
;
7,8-Dispirocyclohexyl-7,8-dihydrodibenzo[<i>f</i>,<i>h</i>][1,4]dioxecine-5,
10-dione
;
_chemical_name_systematic
;
1,1'-Bicyclohexyl-1,1'-diyl 1,1'-biphenyl-2,2'-dicarboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.9670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8289(7)
_cell_length_b                   10.5919(5)
_cell_length_c                   11.4752(5)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      4.16
_cell_volume                     2014.58(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16772
_diffrn_reflns_theta_full        35.04
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         4.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.367
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.231
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0621P)^2^+0.7551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                4006
_reflns_number_total             4382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235094
_cod_database_fobs_code          2235094