3-(1-Methylpyrrolidin-2-ylidene)-3<i>H</i>-indole sesquihydrate
Helliwell, Madeleine; Aghazadeh, Masomeh; Baradarani, Mehdi M.; Joule, John A.; Acta Crystallographica Section E 65 (2009) o3114–; doi:10.1107/S1600536809047606

data_2224435
_publ_section_title
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 3-(1-Methylpyrrolidin-2-ylidene)-3<i>H</i>-indole sesquihydrate
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_journal_coeditor_code           SJ2666
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3114
_journal_paper_doi               10.1107/S1600536809047606
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H14 N2, 1.5H2 O'
_chemical_formula_moiety         'C13 H14 N2, 1.5(H2 O)'
_chemical_formula_sum            'C13 H17 N2 O1.5'
_chemical_formula_weight         225.29
_chemical_name_systematic
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3-(1-Methylpyrrolidin-2-ylidene)-3<i>H</i>-indole sesquihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.460(13)
_cell_angle_beta                 88.163(14)
_cell_angle_gamma                71.506(13)
_cell_formula_units_Z            4
_cell_length_a                   7.139(5)
_cell_length_b                   10.805(8)
_cell_length_c                   15.737(11)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.35
_cell_volume                     1150.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4171
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         18.84
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1183
_reflns_number_total             1814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2666.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        1150.4(15)
_cod_database_code               2224435
_cod_database_fobs_code          2224435