2'-Iodo-2,2'',3,3'',4,4'',5,5'',6,6''-decamethyl-1,1':3',1''-terphenyl chloroform monosolvate
Olaru, Marian; Roşca, Sorin; Raţ, Ciprian I.; Acta Crystallographica Section E 67 (2011) o213–; doi:10.1107/S1600536810052736

data_2228844
_publ_section_title
;
 2'-Iodo-2,2'',3,3'',4,4'',5,5'',6,6''-decamethyl-1,1':3',1''-terphenyl
 chloroform monosolvate
;
_journal_coeditor_code           PK2291
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o213
_journal_paper_doi               10.1107/S1600536810052736
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H33 I, C H Cl3'
_chemical_formula_moiety         'C28 H33 I, C H Cl3'
_chemical_formula_sum            'C29 H34 Cl3 I'
_chemical_formula_weight         615.81
_chemical_melting_point_gt       498
_chemical_melting_point_lt       497
_chemical_name_systematic
;
2'-Iodo-2,2'',3,3'',4,4'',5,5'',6,6''-decamethyl-1,1':3',1''-terphenyl
chloroform monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.3850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0294(10)
_cell_length_b                   16.0651(13)
_cell_length_c                   15.3762(12)
_cell_measurement_reflns_used    3032
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      2.3
_cell_volume                     2890.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22910
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.40
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+3.6212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                4698
_reflns_number_total             5896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2291.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228844
_cod_database_fobs_code          2228844