H-Bonded anion-anion complexes in fentanyl citrate polymorphs and solvates.
Barbas, Rafael; Prohens, Rafel; Bauzá, Antonio; Franconetti, Antonio; Frontera, Antonio; Chemical communications (Cambridge, England) 55 (2019) 115–118; doi:10.1039/c8cc09028a

data_7125355
_publ_section_title
;
 H-Bonded anion-anion complexes in fentanyl citrate polymorphs and
 solvates.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              115
_journal_page_last               118
_journal_paper_doi               10.1039/c8cc09028a
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'C22 H29 N2 O, C6 H7 O7, C7 H8'
_chemical_formula_sum            'C35 H44 N2 O8'
_chemical_formula_weight         620.72
_chemical_name_systematic        'Fentanyl citrate toluene solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.125(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   19.3593(13)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.38
_cell_volume                     3190.6(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+2.4348P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_023VB214_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
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