Co-crystallisation at high pressure—an additional tool for the preparation and study of co-crystals
Oswald, Iain D. H.; Pulham, Colin R.; CrystEngComm 10 (2008) 1114–; doi:10.1039/b805591b

data_7202150
_publ_section_title
;
 Co-crystallisation at high pressure---an additional tool for the
 preparation and study of co-crystals
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1114
_journal_paper_doi               10.1039/b805591b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C8 H9 N O2, 0.5(C4 H10 N2), C2 H6 O'
_chemical_formula_sum            'C12 H20 N2 O3'
_chemical_formula_weight         240.30
_chemical_name_systematic        '2:1:2 Paracetamol:piperazine:ethanol solvate'
_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             08-02-26
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                93.18(5)
_cell_angle_beta                 97.73(4)
_cell_angle_gamma                114.70(5)
_cell_formula_units_Z            2
_cell_length_a                   7.544(5)
_cell_length_b                   8.604(7)
_cell_length_c                   10.394(3)
_cell_measurement_reflns_used    471
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      3
_cell_volume                     602.7(7)
_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_pressure         570000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.659
_diffrn_measured_fraction_theta_max 0.591
_diffrn_measurement_device       'Bruker SMART APEX II'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14105
_diffrn_reflns_theta_full        17.983
_diffrn_reflns_theta_max         23.354
_diffrn_reflns_theta_min         2.626
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9272
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1039
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.15P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2084
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.2084
_reflns_limit_h_max              7
_reflns_limit_h_min              -8
_reflns_limit_k_max              8
_reflns_limit_k_min              -6
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                609
_reflns_number_total             1043
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.31
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_r_factor_ref   0.1123
_oxford_refine_ls_scale          3.03(13)
_oxford_reflns_number_all        1039
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Parpip in P-1'
_cod_data_source_file            b805591b.txt
_cod_data_source_block           CompoundI
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7202150