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_7213297
_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 H58 N6 O14.5 S2'
_chemical_formula_weight         943.06
_chemical_name_systematic
; 
Cephradine/naphthalene complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-05-04
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.4584(6)
_cell_length_b                   7.1179(2)
_cell_length_c                   14.8922(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.469
_cell_measurement_theta_min      40.492
_cell_volume                     2357.14(12)
_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
;
PLUTON (Spek, 1993),
PLATON (Spek, 1990, 1995)
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DIRDIF (Beurskens et al., 1996),
;
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_diffrn_measurement_device       'Nonius CAD4'
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_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         69.91
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        2.366
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.629
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_exptl_absorpt_correction_T_min  0.932
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'regular platelet'
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_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
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_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.149
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0435
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+1.5154P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1389
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_obs         0.1229
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2236
_reflns_number_observed          2236
_reflns_number_total             2425
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001692fsup1.cif
_cod_data_source_block           CEFRNA
_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 (33
times).

'_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 (45 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2357.12(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C42 H58 N6 O14.50 S2'
_cod_database_code               7213297