Ergotamine Tartrate Bis(ethanol) Solvate
Pakhomova, S.; Ondrack, M.; Kratochvil, B.; Jegporov, A.; Stuchlik, J.; Acta Crystallographica Section C 51 (1995) 308–311; doi:10.1107/S0108270194004233

data_2010474
_publ_section_title
;
 Ergotamine Tartrate Bis(ethanol) Solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              308
_journal_page_last               311
_journal_paper_doi               10.1107/S0108270194004233
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C39 H50 N5 O10'
_chemical_formula_sum            'C39 H50 N5 O10'
_chemical_formula_weight         748.85
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.358(2)
_cell_length_b                   25.591(5)
_cell_length_c                   13.497(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.81
_cell_measurement_theta_min      18.13
_cell_volume                     3923.1(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3081
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.8386
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     475
_refine_ls_number_reflns         1453
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 0.6549/(\sF^2^ + 0.0009F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1453
_reflns_number_total             3076
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            li1098.cif
_cod_data_source_block           li1098_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-18

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 0.6549/(\sF^2^ +
0.0009F^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.6549/(\sF^2^ + 0.0009F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3923.1(7)
_cod_database_code               2010474