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_7213299
_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 H56 N6 O19 S2'
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_chemical_name_systematic
; 
Cefadroxil/2,7-dihydroxynaphthalene
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-05-04
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   7.0902(7)
_cell_length_b                   21.273(3)
_cell_length_c                   31.004(4)
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_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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DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
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_diffrn_reflns_theta_full        70.05
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_diffrn_reflns_theta_min         2.85
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_exptl_crystal_colour            'transparent colourless'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular thin needle'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.46
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_refine_ls_abs_structure_Flack   -0.12(6)
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_refine_ls_shift/su_max          0.000
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1866P)^2^+10.9705P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3064
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_refine_ls_wR_factor_obs         0.2737
_refine_ls_wR_factor_ref         0.3064
_reflns_number_gt                3705
_reflns_number_observed          3705
_reflns_number_total             5017
_reflns_observed_criterion       >2sigma(I)
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_cod_data_source_block           CODI27
_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_original_cell_volume        4676.4(9)
_cod_database_code               7213299