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_4504088
_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, 2(H2 O)'
_chemical_formula_sum            'C6 H14 N2 O4'
_chemical_formula_weight         178.19
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             05-02-25
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                84.711(12)
_cell_angle_beta                 76.83(2)
_cell_angle_gamma                75.77(2)
_cell_formula_units_Z            2
_cell_length_a                   6.217(2)
_cell_length_b                   7.0356(9)
_cell_length_c                   10.0593(13)
_cell_measurement_reflns_used    362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      3
_cell_volume                     414.97(16)
_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(2)
_diffrn_measured_fraction_theta_full 0.433
_diffrn_measured_fraction_theta_max 0.358
_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  0.047
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5183
_diffrn_reflns_theta_full        18.701
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.845
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'based on symmetry-related measuraments'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_recrystallization_method
'High-pressure recrystallisation ex H2O from ice-VI at 0.6 GPa.'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0588
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         608
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + 0.04 + 0.13P] 
where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0907
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0907
_reflns_limit_h_max              4
_reflns_limit_h_min              -3
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                493
_reflns_number_total             611
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          7.8(5)
_oxford_structure_analysis_title 'piracetam dihydrate at 0.6 GPa'
_cod_data_source_file            cg0607710si20061031_114637.cif
_cod_data_source_block           piracetam_dihydrate_0.6_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_cell_volume        414.98(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4504088
_data_collection_special_details
;
Three data sets were collected with the pressure cell glued by three
different orientations on the goniometer head to similate three values
of chi and improve data completeness.
;