α-Naphthyl Phenyl Pinacols
Mak, Thomas C.W.; Patrick, Brian O.; Rettig, Steven J.; Scheffer, John R.; Trotter, James; Ukpabi, Pauline; Wu, Bo-Mu; Yee, Vivien C.; Acta Crystallographica Section C 54 (1998) 1148–1151; doi:10.1107/S0108270198002777

data_2007519
_publ_section_title
;
 \a-Naphthyl Phenyl Pinacols
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1148
_journal_page_last               1151
_journal_paper_doi               10.1107/S0108270198002777
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C34 H26 O2 '
_chemical_formula_sum            'C34 H26 O2'
_chemical_formula_weight         466.58
_chemical_name_systematic
;
(RS,RS)-1,2-(1-Dinaphthyl)-1,2-diphenyl-ethan-1,2-diol
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5595(3)
_cell_length_b                   18.7907(7)
_cell_length_c                   10.375(2)
_cell_measurement_reflns_used    16454
_cell_measurement_temperature    180
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      1.95
_cell_volume                     2448.5(5)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1997)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      180
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20342
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   'symmetry analysis of redundant data (d*TREK)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                5357
_reflns_number_total             '5964 (Friedel pairs not merged)'
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fg1438.cif
_cod_data_source_block           fg1438a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C34 H26 O2 '
_cod_database_code               2007519
_cod_database_fobs_code          2007519