Z' = 4 structure without obvious pseudosymmetry: implications for the formation of solid-state compounds
Lehmler, Hans-Joachim; Robertson, Larry W.; Parkin, Sean; Brock, Carolyn Pratt; Acta Crystallographica, Section B: Structural Science 58 (2002) 140–147; doi:10.1107/s0108768101018043

data_2105714
_publ_section_title
;
 Z' = 4 structure without obvious pseudosymmetry:
 implications for the formation of solid-state compounds
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              140
_journal_page_last               147
_journal_paper_doi               10.1107/s0108768101018043
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C12 H9 Cl O'
_chemical_formula_sum            'C12 H9 Cl O'
_chemical_formula_weight         204.64
_chemical_melting_point          315.1(10)
_chemical_name_common            4-chloro-2'-hydroxybiphenyl
_chemical_name_systematic        4-chloro-2'-biphenylol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97, macros written locally, and C. P. Brock
;
_cell_angle_alpha                90
_cell_angle_beta                 95.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.211(3)
_cell_length_b                   11.962(2)
_cell_length_c                   19.621(3)
_cell_measurement_reflns_used    20387
_cell_measurement_temperature    142.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     4017.8(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT software (Nonius, 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla,
Polidori & Camalli, 1994) in maXus (Mackay, Gilmore,
Edwards, Tremayne, Stewart & Shankland, 1998)
;
_diffrn_ambient_temperature      142.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method       '\w scans with 2.0\% steps at \c=55\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_av_sigmaI/netI    .091
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11717
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        <2.
_exptl_absorpt_coefficient_mu    .34
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
Pointed laths elongated along b.  Crystals are thinnest in
direction a*.
;
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .05
_refine_diff_density_max         .331
_refine_diff_density_min         -.26
_refine_ls_extinction_coef       .00049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .99
_refine_ls_R_factor_all          .097
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .068
_refine_ls_wR_factor_ref         .080
_reflns_number_gt                4349
_reflns_number_total             7080
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             2103242
_cod_data_source_file            ns0006sup1.cif
_cod_data_source_block           k00201
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '41-43_C' was changed to '315.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4017.8(11)
_cod_original_sg_symbol_H-M      'P1 21/c 1'
_cod_database_code               2105714