9-Hydroxy-9-(3-methylbut-3-en-1-ynyl)-9<i>H</i>-fluorene-1-carbonitrile
Garcia, J. Gabriel; Haas, Julia; Rodriguez, Augusto; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 952–954; doi:10.1107/S010827019701771X

data_2007489
_publ_section_title
;
 9-Hydroxy-9-(3-methylbut-3-en-1-ynyl)-9<i>H</i>-fluorene-1-carbonitrile
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1107/S010827019701771X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C19 H13 N O'
_chemical_formula_weight         271.32
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90
_cell_angle_beta                 98.760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5961(3)
_cell_length_b                   10.3670(6)
_cell_length_c                   16.5060(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      42
_cell_measurement_theta_min      19
_cell_volume                     1453.79(14)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS (MolEN; Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CIF\_IN (MolEN)'
_computing_structure_refinement  'LSFM (MolEN)'
_computing_structure_solution    'Direct methods (MULTAN; Main et al., 1980)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3377
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       fragment
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       6.60E-6(12)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.580
_refine_ls_hydrogen_treatment    'H atoms: mixed'
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2618
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .051
_reflns_number_observed          2618
_reflns_number_total             2989
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            sx1044.cif
_cod_data_source_block           sx1044
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for atom 'H19a' which was previously erroneously not processed.

 Antanas Vaitkus,
 2017-02-13

 Marking atoms 'H18c', 'H18d', 'H19d' and 'H18b', 'H19b', 'H19C' as
 belonging to disorder sites '1' and '2' respectively.

 Antanas Vaitkus,
 2017-02-13

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1453.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H13 N1 O1'
_cod_database_code               2007489
_cod_database_fobs_code          2007489