A double mesogen based on linked <i>p</i>-terphenyl units
Gupta, Sakuntala; Palmer, R. A.; Potter, B. S.; Frampton, C. S.; Tschierske, Carsten; SenGupta, S. P.; Acta Crystallographica Section C 56 (2000) e156–e156; doi:10.1107/S0108270100003279

data_2010873
_publ_section_title
;
 A double mesogen based on linked <i>p</i>-terphenyl units
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e156
_journal_page_last               e156
_journal_paper_doi               10.1107/S0108270100003279
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C79 H110 O7'
_chemical_formula_sum            'C79 H110 O7'
_chemical_formula_weight         1171.67
_chemical_melting_point          378.15
_chemical_name_systematic
;
Bis-[(4,4"-didecyloxy-p-terphenyl-2'-yl)methyl]carbonate
;
_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'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 94.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.654(9)
_cell_length_b                   30.229(8)
_cell_length_c                   6.798(2)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.21
_cell_volume                     6892(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Bruker 1K 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     .71073
_diffrn_reflns_av_R_equivalents  .179
_diffrn_reflns_av_sigmaI/netI    .1836
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            79109
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    .070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_refine_diff_density_max         .29
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         14105
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          .242
_refine_ls_R_factor_gt           .071
_refine_ls_shift/esd_mean        .011
_refine_ls_shift/su_max          -.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0576P)^2^+3.1481P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .201
_refine_ls_wR_factor_ref         .130
_reflns_number_gt                6169
_reflns_number_total             17107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0192.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '105\%' was changed to '378.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '105\%' was changed to '378.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0576P)^2^+3.1481P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0576P)^2^+3.1481P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6892.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010873
_cod_database_fobs_code          2010873