Structure of ureido-balhimycin
Sheldrick, G. M.; Paulus, E.; Vértesy, L.; Hahn, F.; Acta Crystallographica Section B 51 (1995) 89–98; doi:10.1107/S0108768194010190

data_2101255
_publ_section_title
;
 Structure of ureido-balhimycin
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              89
_journal_page_last               98
_journal_paper_doi               10.1107/S0108768194010190
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '2(C67 H74 Cl2 N10 O25), 55.5(H2 O)'
_chemical_formula_sum            'C67 H130 Cl2 N10 O53'
_chemical_formula_weight         1990.20
_chemical_name_common            Balhimycin
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                96.65(5)
_cell_angle_beta                 114.15(5)
_cell_angle_gamma                114.78(4)
_cell_formula_units_Z            2
_cell_length_a                   17.909(10)
_cell_length_b                   18.466(10)
_cell_length_c                   18.873(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     4850(7)
_computing_cell_refinement       'Siemens P3 diffractometer control program'
_computing_data_collection       'Stoe image plate software'
_computing_data_reduction        'Stoe image plate software'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe image plate'
_diffrn_measurement_method       '1 deg. steps, peak-background'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Stoe rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25115
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         4.40
_diffrn_standards_decay_%        3.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             2115
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .242
_refine_diff_density_min         -.202
_refine_ls_abs_structure_details 'not attempted (Friedel opposites merged)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2603
_refine_ls_number_reflns         11977
_refine_ls_number_restraints     1512
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0900P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1423
_refine_ls_wR_factor_obs         0.1263
_reflns_number_observed          8949
_reflns_number_total             11977
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu0422.cif
_cod_data_source_block           balhi
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0900P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0900P)^2^+0.3000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4850.(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               2101255