4-Iodo-3,3'-dimethoxybiphenyl
Ali, Qamar; Hussain, Zahid; Shah, Muhammad Raza; VanDerveer, Donald; Acta Crystallographica Section E 64 (2008) o1377–; doi:10.1107/S1600536808019557

data_2218909
_publ_section_title
;
 4-Iodo-3,3'-dimethoxybiphenyl
;
_journal_coeditor_code           BT2736
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1377
_journal_paper_doi               10.1107/S1600536808019557
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H13 I O2'
_chemical_formula_moiety         'C14 H13 I O2'
_chemical_formula_sum            'C14 H13 I O2'
_chemical_formula_weight         340.14
_chemical_name_systematic
;
4-Iodo-3,3'-dimethoxybiphenyl
;
_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                 90.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.932(2)
_cell_length_b                   15.382(3)
_cell_length_c                   6.9940(14)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3590
_cell_measurement_theta_min      2.9127
_cell_volume                     1283.6(4)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device
;
Rigaku Mercury CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9179
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_T_max  0.4686
_exptl_absorpt_correction_T_min  0.4150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0234P)^2^+1.6489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                2206
_reflns_number_total             2337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2736.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2218909
_cod_database_fobs_code          2218909