High-pressure polymorphism of cyclopentanol (C5H10O): the structure of cyclopentanol phase-V at 1.5 GPa
Moggach, S. A.; Allan, D. R.; Lozano-Casal, P.; Parsons, S.; Journal of Synchrotron Radiation 12 (2005) 590–597; doi:10.1107/S0909049505021461

data_1513327
_publ_section_title
;
 High-pressure polymorphism of cyclopentanol (C5H10O): the structure of
 cyclopentanol phase-V at 1.5&#x2005;GPa
;
_journal_coeditor_code           XD5001
_journal_issue                   5
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              590
_journal_page_last               597
_journal_paper_doi               10.1107/S0909049505021461
_journal_volume                  12
_journal_year                    2005
_chemical_formula_moiety         'C5 H10 O1'
_chemical_formula_sum            'C5 H10 O'
_chemical_formula_weight         86.13
_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
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 104.699(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.882(3)
_cell_length_b                   5.4573(3)
_cell_length_c                   9.6817(14)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      8
_cell_volume                     913.9(2)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.419
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.6777
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3739
_diffrn_reflns_theta_full        17.468
_diffrn_reflns_theta_max         23.290
_diffrn_reflns_theta_min         3.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         542
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^
 Method = SHELXL 97 (Sheldrick, 1997)
 W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ]
 P(i) are:
 0.544E-01 1.16 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1278
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                418
_reflns_number_total             592
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            xd5001sup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        913.92(19)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C5 H10 O1'
_cod_database_code               1513327