({-})-Tetrahydropalmatine Monohydrate
Luger, Peter; Weber, Manuela; Dung, Nguyen Xuan; Moi, La Dinh; Khoi, Ta Thi; Phuong, Doan Lan; Acta Crystallographica Section C 54 (1998) 1977–1980; doi:10.1107/S0108270198009676

data_2008034
_publ_section_title
;
 ({-})-Tetrahydropalmatine Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1977
_journal_page_last               1980
_journal_paper_doi               10.1107/S0108270198009676
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C21 H25 N1 O4, H2 O1'
_chemical_formula_moiety         'C21 H27 N1 O5'
_chemical_formula_structural     'C21 H25 N1 O4,H2O'
_chemical_formula_sum            'C21 H27 N O5'
_chemical_formula_weight         373.44
_chemical_name_common
;
(-)-Tetrahydropalmatine Monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.322(5)
_cell_length_b                   11.801(3)
_cell_length_c                   7.4250(10)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      25
_cell_volume                     1955.9(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Coe, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and SCHAKAL88 (Keller, 1988)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe microVAX-controlled four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  no
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3984
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Hall & Stewart, 1982)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.236
_refine_ls_hydrogen_treatment    'riding model, H11W, H12W noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_restrained_S_obs      1.236
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.7793P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_obs         0.104
_reflns_number_observed          2804
_reflns_number_total             3524
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            sk1224.cif
_cod_data_source_block           viet1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.7793P] where P = (Fo^2^+2Fc^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^(Fo^2^)+(0.0287P)^2^+0.7793P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C21 H27 N1 O5'
_cod_database_code               2008034