Senecivernine Dihydrate
Parvez, M.; Benn, M. H.; Acta Crystallographica Section C 51 (1995) 1202–1204; doi:10.1107/S0108270194012904

data_2003543
_publ_section_title
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 Senecivernine Dihydrate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1202
_journal_page_last               1204
_journal_paper_doi               10.1107/S0108270194012904
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'natural product crystallized from water'
_chemical_formula_moiety         'C18 H29 N1 O7'
_chemical_formula_sum            'C18 H29 N O7'
_chemical_formula_weight         371.43
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source
' Cromer & Mann (1968); Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                93.81(4)
_cell_angle_beta                 98.02(3)
_cell_angle_gamma                104.37(3)
_cell_formula_units_Z            2
_cell_length_a                   10.232(3)
_cell_length_b                   14.964(7)
_cell_length_c                   6.826(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      9.0
_cell_volume                     997.0(8)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3742
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -36.1
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       'large needles'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.43
_refine_ls_hydrogen_treatment    'H atoms were refined as riding'
_refine_ls_number_parameters     488
_refine_ls_number_reflns         1864
_refine_ls_R_factor_obs          0.0802
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.019F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0804
_reflns_number_observed          1864
_reflns_number_total             3525
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1006.cif
_cod_data_source_block           fg1006a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.019F~o~^2^]' 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~) + 0.019F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C18 H29 N1 O7'
_cod_database_code               2003543