Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol
Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.; The Journal of Physical Chemistry A 107 (2003) 11201–; doi:10.1021/jp036269x

data_1507227
_publ_section_title
;
 Influence of Crystal Effects on Molecular Charge Densities in a Study of
 9-Ethynyl-9-fluorenol
;
_journal_issue                   50
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              11201
_journal_paper_doi               10.1021/jp036269x
_journal_volume                  107
_journal_year                    2003
_chemical_formula_moiety         'C15 H10 O'
_chemical_formula_sum            'C15 H10 O'
_chemical_formula_weight         416.49
_chemical_name_systematic
;
9-ethynylfluoren-9-ol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_angle_beta                 124.742(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
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_cell_length_c                   22.6161(8)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.30
_cell_measurement_theta_min      2.19
_cell_volume                     4443.1(3)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            81996
_diffrn_reflns_theta_full        47.7
_diffrn_reflns_theta_max         47.7
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.102(17)
_refine_ls_extinction_method     isotropic
_refine_ls_goodness_of_fit_ref   2.00
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         15049
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      2.00
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.025
_reflns_number_gt                15049
_reflns_number_total             20334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp036269xsi20030803_083841.cif
_cod_data_source_block           flu3
_cod_original_cell_volume        4443.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1507227