Methylergometrine maleate from synchrotron powder diffraction data
Rohlíček, Jan; Hušák, Michal; Kratochvíl, Bohumil; Jegorov, Alexandr; Acta Crystallographica Section E 65 (2009) o3252–o3253; doi:10.1107/S1600536809050351

data_2224161
_publ_section_title
;
 Methylergometrine maleate from synchrotron powder diffraction data
;
_journal_coeditor_code           CV2630
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3252
_journal_page_last               o3253
_journal_paper_doi               10.1107/S1600536809050351
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H26 N3 O2 +, C4 H3 O4 -'
_chemical_formula_moiety         'C20 H26 N3 O2 +, C4 H3 O4 -'
_chemical_formula_sum            'C24 H29 N3 O6'
_chemical_formula_weight         455.51
_chemical_name_common            'methylergometrine maleate'
_chemical_name_systematic
;
9,10-didehydro-<i>N</i>-[1-(hydroxymethyl)propyl]-D-lysergamide maleate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.71027(5)
_cell_length_b                   12.76978(17)
_cell_length_c                   33.1455(4)
_cell_measurement_pressure       101
_cell_measurement_temperature    293
_cell_volume                     2416.93(5)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 1994)'
_computing_data_collection
;
ESRF SPEC package (Certified Scientific Software, 2003)
;
_computing_data_reduction        'CRYSFIRE (Shirley, 2000)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and PLATON (Spek, 2003)
;
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enCIFer (Allen <i>et al.</i>,  2004)
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_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  ID31
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         X-Ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6996
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             960.0
_pd_char_colour                  white
_pd_char_particle_morphology     needle
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.0025
_pd_meas_2theta_range_max        29.49
_pd_meas_2theta_range_min        0.515
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_pd_meas_scan_method             step
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_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0025
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_pd_proc_2theta_range_min        0.515
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  'Shifted Chebyschev '
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;
March--Dollase (Dollase, 1986); direction of preferred orientation -
011, MD
= 1.26
;
_pd_proc_ls_profile_function
;
Pseudo-Voigt profile coefficients
as parameterized in Thompson <i>et al.</i> (1987),
asymmetry correction
according to Finger <i>et al.</i> (1994)
;
_pd_proc_ls_prof_R_factor        0.0603
_pd_proc_ls_prof_wR_expected     0.0214
_pd_proc_ls_prof_wR_factor       0.0795
_pd_proc_wavelength              0.6996
_pd_spec_mounting                ' 1.0 mm borosilicate glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              40
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_all   3.76
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     100
_refine_ls_number_restraints     96
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_details     w=1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_reflns_number_total             617
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_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (100 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (100 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224161