Diastereomeric octahydronaphthoquinolizines
Cai, B.; Pan, Y.; Qiu, H.; Dewan, J. C.; Wink, D. J.; Murphy, R. B.; Schuster, D. I.; Acta Crystallographica Section C 50 (1994) 609–613; doi:10.1107/S0108270193009242

data_2009605
_publ_section_title
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 Diastereomeric octahydronaphthoquinolizines
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              609
_journal_page_last               613
_journal_paper_doi               10.1107/S0108270193009242
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H22 Cl N O4'
_chemical_formula_weight         327.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                92.06(2)
_cell_angle_beta                 111.18(2)
_cell_angle_gamma                94.110(10)
_cell_formula_units_Z            2
_cell_length_a                   8.427(2)
_cell_length_b                   13.5090(10)
_cell_length_c                   7.467(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.0
_cell_volume                     788.8(4)
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2495
_diffrn_reflns_theta_max         59.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  1.18
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'empirical (DIFABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       block
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.38
_refine_ls_goodness_of_fit_obs   3.96
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1964
_refine_ls_R_factor_obs          0.08
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.103
_reflns_number_observed          1964
_reflns_number_total             2301
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr1066.cif
_cod_data_source_block           cr1066_structure_3_of_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        788.7
_cod_database_code               2009605