Induced fit phenomena in clathrate structures of cephalosporins
Kemperman, Gerardus J.; de Gelder, Rene; Dommerholt, Frederik J.; Raemakers-Franken, Petronella C.; Klunder, Antonius J. H.; Zwanenburg, Binne; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1425–; doi:10.1039/b001692f

data_7213300
_publ_contact_author
;
        Dr. R. de Gelder
        Crystallography Department
        University of Nijmegen
        Toernooiveld 1
        6525 ED  Nijmegen
        The Netherlands
;
_publ_section_title
;
 Induced fit phenomena in clathrate structures of cephalosporins
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1425
_journal_paper_doi               10.1039/b001692f
_journal_year                    2000
_chemical_formula_sum            'C42 H60 N6 O21 S2'
_chemical_formula_weight         1049.08
_chemical_name_systematic
; 
Cefadroxil/2,6-dihydroxynaphthalene
;
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-05-04
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1079(18)
_cell_length_b                   21.863(5)
_cell_length_c                   32.306(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.543
_cell_measurement_theta_min      18.122
_cell_volume                     5020.4(18)
_computing_data_collection
;
CAD4 EXPRESS (Enraf-Nonius, 1994)
;
_computing_data_reduction
;
local programs (Smits et al., 1988),
profile analysis (Lehman & Larsen, 1974, Grant & Gabe, 1978),
EMPABS (North et al., 1968)
;
_computing_molecular_graphics
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PLUTON (Spek, 1993),
PLATON (Spek, 1990, 1995)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
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_diffrn_measurement_device       'Nonius CAD4'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         2.74
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_diffrn_standards_interval_time  7200
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_exptl_absorpt_coefficient_mu    1.687
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_exptl_crystal_colour            'transparent colourless'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rather regular needle'
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
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_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
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_refine_ls_shift/esd_max         0.000
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2369
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_refine_ls_wR_factor_obs         0.1898
_refine_ls_wR_factor_ref         0.2369
_reflns_number_gt                2881
_reflns_number_observed          2881
_reflns_number_total             5384
_reflns_observed_criterion       >2sigma(I)
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_cod_data_source_file            b001692fsup1.cif
_cod_data_source_block           CODI26
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (67
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'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (98 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7213300