Cabergoline, form VII
Bednář, Roman; Cvak, Ladislav; Čejka, Jan; Kratochvíl, Bohumil; Císařová, Ivana; Jegorov, Alexandr; Acta Crystallographica Section E 60 (2004) o1167–o1169; doi:10.1107/S1600536804013777

data_2203865
_publ_section_title
;
 Cabergoline, form VII
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1167
_journal_page_last               o1169
_journal_paper_doi               10.1107/S1600536804013777
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         ' C26 H37 N5 O2 '
_chemical_formula_sum            'C26 H37 N5 O2'
_chemical_formula_weight         451.61
_chemical_name_systematic
;N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-allyl
 ergoline-8\b-carboxamide
;
_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_hydrogens   difmap
_atom_sites_solution_primary     geom
_cell_angle_alpha                90
_cell_angle_beta                 99.1231(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9448(2)
_cell_length_b                   15.1406(2)
_cell_length_c                   15.6896(3)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2567.05(8)
_computing_cell_refinement
;
 Denzo/Scalepack
;
_computing_data_collection
;
 COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 ORTEP3 (Farrugia, 1997)
;
_computing_publication_material
;
 CRYSTALS
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
 SHELXS86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46767
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.881
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             976.000
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         5301
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000950
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Modified Chebychev polynomial (Watkin, 1994)
with coefficients 0.912 0.735 0.593
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0503
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                5301
_reflns_number_total             6104
_reflns_threshold_expression     I>1.96\s(I)
_cod_data_source_file            cf6348.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2567.23(8)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C26 H37 N5 O2 '
_cod_database_code               2203865