Crystal Chemistry of the Antibiotic Doripenem
Valentina Colombo; Norberto Masciocchi; Giovanni Palmisano; Journal of Pharmaceutical Sciences 103 (2014) 3641–3647; doi:10.1002/jps.24166

data_1548357
_publ_section_title
;
 Crystal Chemistry of the Antibiotic Doripenem
;
_journal_name_full               'Journal of Pharmaceutical Sciences'
_journal_page_first              3641
_journal_page_last               3647
_journal_paper_doi               10.1002/jps.24166
_journal_volume                  103
_journal_year                    2014
_chemical_formula_moiety         'C15 H26 N4 O7 S2'
_chemical_formula_structural     'C15 H24 N4 O6 S2 (H2 O)'
_chemical_formula_sum            'C15 H26 N4 O7 S2'
_chemical_formula_weight         438.50
_chemical_name_common            'Doripenem monohydrate'
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.3692(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.37522(34)
_cell_length_b                   8.61856(27)
_cell_length_c                   10.00122(29)
_cell_measurement_temperature    298
_cell_volume                     964.49(5)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.94
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_pd_char_colour                  colorless
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        7
_pd_meas_number_of_points        4901
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        7
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.074
_pd_proc_ls_prof_wR_expected     0.008
_pd_proc_ls_prof_wR_factor       0.099
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8.8
_pd_spec_size_equat              10
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   12.9
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            jps24166-sup-0002-S2.cif
_cod_data_source_block           Compound_Dor.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
A new data item '_refine_ls_weighting_details' was created with the
value set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        964.487(50)
_cod_database_code               1548357