Mechanochemistry of magnesium oxide revisited: facile derivatisation of pharmaceuticals using coordination and supramolecular chemistry.
Chow, Ernest H. H.; Strobridge, Fiona C.; Friscić, Tomislav; Chemical communications (Cambridge, England) 46 (2010) 6368–6370; doi:10.1039/c0cc01337d

data_7113013
_publ_section_title
;
 Mechanochemistry of magnesium oxide revisited: facile derivatisation of
 pharmaceuticals using coordination and supramolecular chemistry.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6368
_journal_page_last               6370
_journal_paper_doi               10.1039/c0cc01337d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C26 H50 Mg O12'
_chemical_formula_weight         578.97
_chemical_name_common            'magnesium ibuprofenate octahydrate'
_chemical_name_systematic
;
magnesium ibuprofenate octahydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.04(3)
_cell_angle_beta                 90.56(2)
_cell_angle_gamma                117.13(4)
_cell_formula_units_Z            1
_cell_length_a                   6.2437(17)
_cell_length_b                   6.461(3)
_cell_length_c                   23.564(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39
_cell_measurement_theta_min      8
_cell_volume                     843.0(6)
_computing_cell_refinement
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD 170 (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_sigmaI/netI    0.1788
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.98912
_exptl_absorpt_correction_T_min  0.94671
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1464P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2617
_reflns_number_gt                1507
_reflns_number_total             3563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01337d.txt
_cod_data_source_block           Mg-ibu-RT
_cod_original_cell_volume        843.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113013