Biphenyl-2-methanol
Rajnikant; Watkin, D.; Tranter, G.; Acta Crystallographica Section C 51 (1995) 2161–2163; doi:10.1107/S0108270195005002

data_2004060
_publ_section_title
;
 Biphenyl-2-methanol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2161
_journal_page_last               2163
_journal_paper_doi               10.1107/S0108270195005002
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'C13 H12 O1'
_chemical_formula_sum            'C13 H12 O'
_chemical_formula_weight         183.2
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 101.25(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   10.712(4)
_cell_length_b                   9.9020(10)
_cell_length_c                   19.562(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      39
_cell_measurement_theta_min      20
_cell_volume                     2035.1(9)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
CRYSTALS (Watkin, Carruthers & Betteridge, 1985)
;
_computing_molecular_graphics
;
CAMERON (Pearce, Watkin & Prout, 1992)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      290
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -012
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -011
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -05
_diffrn_reflns_number            3989
_diffrn_reflns_theta_max         72
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .54
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             778.1
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .15
_refine_diff_density_max         .441
_refine_diff_density_min         -0.425
_refine_ls_extinction_coef       36(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         2440
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_obs          .0706
_refine_ls_shift/esd_max         .0795
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Weighting scheme: 3-term Chebychev (12.8, 6.44, 10.7)'
_refine_ls_wR_factor_obs         .0764
_reflns_number_observed          2440
_reflns_number_total             3300
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            pa1180.cif
_cod_data_source_block           watkin
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C13 H12 O1'
_cod_database_code               2004060