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_1548356
_publ_section_title
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 Crystal Chemistry of the Antibiotic Doripenem
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_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 H28 N4 O8 S2'
_chemical_formula_structural     'C15 H24 N4 O6 S2 (H2 O)2'
_chemical_formula_sum            'C15 H28 N4 O8 S2'
_chemical_formula_weight         456.50
_chemical_name_common            'Doripenem dihydrate'
_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                 97.8549(31)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.90384(58)
_cell_length_b                   8.58701(36)
_cell_length_c                   8.82875(45)
_cell_measurement_temperature    298
_cell_volume                     1044.20(8)
_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    2.77
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_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        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.095
_pd_proc_ls_prof_wR_expected     0.009
_pd_proc_ls_prof_wR_factor       0.133
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              10
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   14.4
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     48
_refine_ls_number_restraints     1
_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-0001-S1.cif
_cod_data_source_block           Compound_Dor.2H2O
_cod_depositor_comments
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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 
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_cod_original_cell_volume        1044.196(82)
_cod_database_code               1548356