The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)
Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 71 (2015) –; doi:10.1107/S2052520614026389

data_2019798
_publ_section_title
;
 The ecstasy and the agony; compression studies of
 3,4-methylenedioxymethamphetamine (MDMA)
;
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520614026389
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C11 H16 N O2, Cl'
_chemical_formula_sum            'C11 H16 Cl N O2'
_chemical_formula_weight         229.71
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3242(4)
_cell_length_b                   6.8403(3)
_cell_length_c                   16.447(2)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_volume                     936.49(13)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.434
_diffrn_measured_fraction_theta_max 0.395
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4137
_diffrn_reflns_theta_full        17.494
_diffrn_reflns_theta_max         23.325
_diffrn_reflns_theta_min         3.856
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details 'Flack (1983), 7 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.10(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         478
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.0016072
_refine_ls_shift/su_mean         0.0003370
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.99P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0583
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                441
_reflns_number_total             486
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ps5039sup1.cif
_cod_data_source_block           6
_cod_original_cell_volume        936.48(13)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_database_code               2019798
_cod_database_fobs_code          2019798