Crystal structure of methanolsodium dianemycin — methanol (1:2), Na(C47H77O14)(CH4O) · 2CH4O
Viktors Kumpinš; Sergey Belyakov; Erika Bizdena; Maris Turks; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 145–; doi:

data_8103326
_publ_section_title
;
 Crystal structure of methanolsodium dianemycin --- methanol (1:2),
 Na(C47H77O14)(CH4O) &#x00B7; 2CH4O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              145
_journal_volume                  227
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C48 H81 O15, Na, 2(C H4 O)'
_chemical_formula_sum            'C50 H89 Na O17'
_chemical_formula_weight         985.203
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5546(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1377(2)
_cell_length_b                   21.3450(3)
_cell_length_c                   13.2198(3)
_cell_measurement_reflns_used    22763
_cell_measurement_temperature    193
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      0.9
_cell_volume                     2742.05(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, [5])'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, [5])'
_computing_molecular_graphics    'Ortep (Farrugia, [7])'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, [6])'
_computing_structure_solution    'SHELXS-97 (Sheldrick, [6])'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.08549
_diffrn_orient_matrix_UB_12      -0.05724
_diffrn_orient_matrix_UB_13      -0.00208
_diffrn_orient_matrix_UB_21      -0.00150
_diffrn_orient_matrix_UB_22      0.00395
_diffrn_orient_matrix_UB_23      -0.04666
_diffrn_orient_matrix_UB_31      0.02336
_diffrn_orient_matrix_UB_32      -0.07504
_diffrn_orient_matrix_UB_33      -0.00710
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14045
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                6575
_reflns_number_total             7809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3666.cff
_cod_data_source_block           dianemycin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21          '
_cod_original_formula_sum        'C50 H89 Na O17 '
_cod_database_code               8103326