Geneserine hydrochloride
Bacchi, Alessia; Pelizzi, Giancarlo; Redenti, Enrico; Delcanale, Maurizio; Amari, Gabriele; Ventura, Paolo; Acta Crystallographica Section C 50 (1994) 1126–1130; doi:10.1107/S0108270193011576

data_2009881
_publ_section_title
;
 Geneserine hydrochloride
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1126
_journal_page_last               1130
_journal_paper_doi               10.1107/S0108270193011576
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(C15 H22 N3 O3)2,2Cl2,H2 O'
_chemical_formula_sum            'C15 H23 Cl N3 O3.5'
_chemical_formula_weight         336.82
_chemical_melting_point          .425E-305
_chemical_name_common            'Geneserine hydrochloride'
_chemical_name_systematic
;
{(-)2-,3,4,4a,9,9a-hexahydro-2,4a\a,9\a-trimethyl-1,2-oxazino
   [6,5-b]indol-6-ol methylcarbamate} hydrochloride
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.39(4)
_cell_angle_beta                 72.85(2)
_cell_angle_gamma                83.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.230(3)
_cell_length_b                   9.858(3)
_cell_length_c                   9.761(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.05
_cell_measurement_theta_min      9.76
_cell_volume                     867.1(6)
_computing_molecular_graphics
;
ORTEP (Johnson, 1965)  and PLUTO (Motherwell & Clegg, 1976)
;
_computing_publication_material
;
PARST (Nardelli, 1983),  ABRAHAMS (Gilli, 1977)
;
_computing_structure_refinement
;
SHELXL92 (Sheldrick, 1992)
ABSORB [Ugozzoli, 1987, according to Walker & Stuart (1983)]
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    .0374
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3274
_diffrn_reflns_reduction_process
;
correction for Lorentz and polarization effects
;
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  1.189
_exptl_absorpt_correction_T_min  .834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       'irregular prisms'
_exptl_crystal_F_000             358
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .27
_refine_diff_density_min         -.33
_refine_ls_abs_structure_Flack   .01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .914
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .914
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          .0722
_refine_ls_R_factor_obs          .0457
_refine_ls_shift/esd_max         .14
_refine_ls_shift/esd_mean        .008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + ( 0.0794P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1237
_refine_ls_wR_factor_obs         .1140
_reflns_number_observed          2222
_reflns_number_total             3274
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1071.cif
_cod_data_source_block           geneserine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'full cycle' changed to 'fullcycle'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F~o~^2^) + (
0.0794P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[\s^2^(F~o~^2^) + ( 0.0794P)^2^] where P =
(F~o~^2^ + 2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        867.1(5)
_cod_database_code               2009881