Pristinamycin complex solved using Shake-and-Bake
Bachet, Bernard; Soyer, Alain; Billy, Isabelle; Mornon, Jean-Paul;   () –; doi:

data_1000001
_publ_contact_author_address
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 Laboratoire de Min\'eralogie-Cristallographie
 Universit\'e P. et M.Curie - CNRS UMR 7590
 4, place Jussieu - 75252 Paris CEDEX 05 - FRANCE
;
_publ_contact_author_email       ' soyer@lmcp.jussieu.fr '
_publ_contact_author_fax         ' +33 01 44 27 37 85'
_publ_contact_author_name        'Alain Soyer'
_publ_contact_author_phone       ' +33 01 44 27 52 42'
_publ_section_title
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 Pristinamycin complex solved using Shake-and-Bake
;
_chemical_formula_moiety         'C107 H142 N14 O26'
_chemical_formula_sum            'C107 H142 N14 O26'
_chemical_formula_weight         2040.39
_chemical_melting_point          ?
_space_group_IT_number           19
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.480
_cell_length_b                   21.720
_cell_length_c                   10.740
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      18
_cell_volume                     11309.1
_computing_data_collection       stepscan
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SnB (Miller et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9163
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        8.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4373.07
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       440.561
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   5.0878
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         7110
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          5.262614
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0827
_reflns_limit_h_max              54
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                0
_reflns_number_total             9163
_reflns_threshold_expression     >2.50\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               1000001