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_7051248
_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         'C18 H12 O2'
_chemical_formula_sum            'C18 H12 O2'
_chemical_formula_weight         260.28
_chemical_melting_point          479.5(5)
_chemical_name_common
; 
 trans-9,10-Diethynyl-9,10-dihydroxy-9,10-dihydroanthracene
;
_chemical_name_systematic
; 
 trans-9,10-Diethynyl-9,10-dihydroxy-9,10-dihydroanthracene
;
_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                113.78(3)
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                102.59(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7684(18)
_cell_length_b                   8.9558(18)
_cell_length_c                   10.315(2)
_cell_measurement_reflns_used    440
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      5.78
_cell_volume                     682.3(4)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker 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_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6577
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         'not relevant'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.4119
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical correction using psi-scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0368P)^2^+0.5022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2404
_reflns_number_total             3623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908233f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '479-480 K' was changed to '479.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        682.2(2)
_cod_database_code               7051248