3,3''-Dimethyl-1,1':4',1''-terphenyl
Avery, Tom D.; Taylor, Dennis K.; Tiekink, Edward R.T.; Acta Crystallographica Section C 54 (1998) 148–149; doi:10.1107/S0108270197012900

data_2006943
_publ_contact_author
;
 Dr ERT TIEKINK,
 Department of Chemistry,
 The University of Adelaide,
 AUSTRALIA 5005
;
_publ_section_title
;
 3,3''-Dimethyl-1,1':4',1''-terphenyl
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              148
_journal_page_last               149
_journal_paper_doi               10.1107/S0108270197012900
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H18 '
_chemical_formula_sum            'C20 H18'
_chemical_formula_weight         258.36
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 114.510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.983(2)
_cell_length_b                   10.9080(10)
_cell_length_c                   9.2640(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      53.1
_cell_volume                     734.0(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure  Corporation, 1992)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Burla et al, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R diffractometer'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    23.9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1679
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -0.45
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(De Meulenaer &  Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment
'H atoms fixed in calculated positions, C-H = 0.97 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0530
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.0125F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0680
_reflns_number_gt                1142
_reflns_number_total             1537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln1034.cif
_cod_data_source_block           C20H18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H18 '
_cod_database_code               2006943