Seeking structural repetitivity in systems with interaction interference: crystal engineering in the gem-alkynol family
Laxmi Madhavi, N. N.; Bilton, Clair; Howard, Judith A. K.; Allen, Frank H.; Nangia, Ashwini; Desiraju, Gautam R.; New Journal of Chemistry 24 (2000) 1–; doi:10.1039/a908233f

data_7051247
_publ_section_title
;
 Seeking structural repetitivity in systems with interaction
 interference: crystal engineering in the gem-alkynol family
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1
_journal_paper_doi               10.1039/a908233f
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C10 H8 O2'
_chemical_formula_sum            'C10 H8 O2'
_chemical_formula_weight         160.16
_chemical_melting_point          '452-453 K (sublimes)'
_chemical_name_common
; 
 trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
;
_chemical_name_systematic
; 
 trans-1,4-Diethynyl-1,4-dihydroxy-2,5-cyclohexadiene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8316(2)
_cell_length_b                   5.90030(10)
_cell_length_c                   15.6123(4)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      5.30
_cell_volume                     813.54(3)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 'not relevant'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5130
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical using psi-scans'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                837
_reflns_number_total             934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908233f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/b 21/c 21/a'
_cod_database_code               7051247