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_7051249
_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         'C14 H10 O2'
_chemical_formula_sum            'C14 H10 O2'
_chemical_formula_weight         210.22
_chemical_melting_point          407
_chemical_name_common
; 
 trans-1,4-Diethynyl-1,4-dihydroxy-1,4-dihydronaphthalene
;
_chemical_name_systematic
; 
 trans-1,4-Diethynyl-1,4-dihydroxy-1,4-dihydronaphthalene
;
_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'
_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                 118.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.8247(3)
_cell_length_b                   22.6384(8)
_cell_length_c                   10.4783(3)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      5.18
_cell_volume                     2263.28(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXS-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 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17967
_diffrn_reflns_theta_full        30.33
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.6141
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical correction using psi-scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3713
_reflns_number_total             6159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908233f.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '407 K' was changed to '407' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               7051249