1,1-Diphenyl-3-propyn-1-ol
Garcia, J. G.; Ramos, B.; Rodriguez, A.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 2674–2676; doi:10.1107/S0108270195008171

data_2004212
_publ_section_title
;
 1,1-Diphenyl-3-propyn-1-ol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2674
_journal_page_last               2676
_journal_paper_doi               10.1107/S0108270195008171
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H12 O1'
_chemical_formula_sum            'C15 H12 O'
_chemical_formula_weight         208.26
_chemical_name_systematic        3,3-diphenyl-1-propyn-3-ol
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 108.690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1310(10)
_cell_length_b                   6.1670(5)
_cell_length_c                   16.507(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      30
_cell_measurement_theta_min      26
_cell_volume                     1169.8(2)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM MolEN (Fair, 1990)'
_computing_structure_solution    'MULTAN (Main et al., 1980) (direct methods)'
_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  0.031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2750
_diffrn_reflns_theta_max         74.92
_diffrn_standards_decay_%        -11.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       needle_fragment
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.232E-4(2)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.566
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1712
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.021
_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         0.054
_reflns_number_observed          1712
_reflns_number_total             2240
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1146.cif
_cod_data_source_block           diphenylpropynol
_cod_depositor_comments
;
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        1169.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H12 O1'
_cod_database_code               2004212