Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds
Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.; Acta Crystallographica Section B 56 (2000) 1071–1079; doi:10.1107/S010876810001154X

data_2102180
_publ_section_title
;
 Crystal engineering in the <i>gem</i>-alkynol family; synthon
 repetitivity and topological similarity in diphenylethynylmethanols:
 structures that lack O---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           BM0034
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1071
_journal_page_last               1079
_journal_paper_doi               10.1107/S010876810001154X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H10 Cl2 O'
_chemical_formula_sum            'C15 H10 Cl2 O'
_chemical_formula_weight         277.13
_chemical_melting_point          72.5(5)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.240(1)
_cell_angle_beta                 99.250(1)
_cell_angle_gamma                96.860(1)
_cell_formula_units_Z            2
_cell_length_a                   5.7280(1)
_cell_length_b                   11.3620(2)
_cell_length_c                   11.5210(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_volume                     641.866(19)
_computing_cell_refinement       'SXD (Keen & Wilson, 1996)'
_computing_data_collection       'SXD (Keen & Wilson, 1996)'
_computing_data_reduction        'SXD (Keen & Wilson, 1996)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.197
_diffrn_measured_fraction_theta_max 0.197
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10674
_diffrn_reflns_theta_full        16.16
_diffrn_reflns_theta_max         16.16
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    '1.450 at 1 angstrom'
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
 and it is calculated as:
          mu = 0.64 + 0.81 * lambda  [cm^-1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          1.5
_exptl_crystal_size_min          1.0
_refine_ls_extinction_coef       0.296
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_ref   5.444
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      5.444
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2928
_reflns_number_total             2929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm0034.cif
_cod_data_source_block           3N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '72-73' was changed to '72.5(5)' -
the average value was taken and precision was estimated.

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 '72-73' was changed to '72.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        641.865(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102180