High-Pressure Studies of Pharmaceuticals: An Exploration of the Behavior of Piracetam
Fabbiani, Francesca P. A.; Allan, David R.; David, William I. F.; Davidson, Alistair J.; Lennie, Alistair R.; Parsons, Simon; Pulham, Colin R.; Warren, John E.; Crystal Growth & Design 7 (2007) 1115–; doi:10.1021/cg0607710

data_4504085
_publ_section_title
;
 High-Pressure Studies of Pharmaceuticals:&#x00A0; An Exploration of the
 Behavior of Piracetam
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1115
_journal_paper_doi               10.1021/cg0607710
_journal_volume                  7
_journal_year                    2007
_chemical_compound_source        F.P.A.Fabbiani
_chemical_formula_moiety         'C6 H10 N2 O2'
_chemical_formula_sum            'C6 H10 N2 O2'
_chemical_formula_weight         142.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-06-24
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                81.106(12)
_cell_angle_beta                 113.680(12)
_cell_angle_gamma                91.295(11)
_cell_formula_units_Z            2
_cell_length_a                   6.3903(7)
_cell_length_b                   6.2932(11)
_cell_length_c                   8.6450(16)
_cell_measurement_reflns_used    531
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     314.26(9)
_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), PLATON, XCIF, ENCIFER'
_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 0.346
_diffrn_measured_fraction_theta_max 0.328
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.67650
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2136
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         3.280
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'based on symmetry-related measuraments'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             152
_exptl_crystal_recrystallization_method
'Compression of Form II ex 2-propanol at 0.9 GPa'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0597
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         411
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ + 0.69P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2070
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2070
_reflns_limit_h_max              6
_reflns_limit_h_min              -7
_reflns_limit_k_max              6
_reflns_limit_k_min              -7
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                332
_reflns_number_total             423
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.59
_oxford_diffrn_Wilson_scale      0.01
_oxford_refine_ls_scale          15(6)
_oxford_structure_analysis_title 'piracetam form V at 0.9 GPa'
_cod_data_source_file            cg0607710si20061031_114637.cif
_cod_data_source_block           piracetam_form_V_0.9_GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4504085
_data_collection_special_details
;
Two data sets were collected with the pressure cell glued by two
different orientations on the goniometer head to similate two values
of chi and improve data completeness.
;