Decahydro-6,6-dimethoxy-1,2,2,4-tetramethylquinolinium Picrate
Kasemann, O.; Stanetty, P.; Mereiter, K.; Acta Crystallographica Section C 51 (1995) 306–308; doi:10.1107/S0108270194006992

data_2010499
_publ_section_title
;
 Decahydro-6,6-dimethoxy-1,2,2,4-tetramethylquinolinium Picrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              306
_journal_page_last               308
_journal_paper_doi               10.1107/S0108270194006992
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H32 N4 O9'
_chemical_formula_weight         484.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.38(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.109(3)
_cell_length_b                   16.546(5)
_cell_length_c                   15.703(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     2362.6(13)
_diffrn_measurement_device       'Philips PW100 four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4478
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       '\c = 0.0017 (3)'
_refine_ls_extinction_method     'F* = F[1 - 0.0001\cF^2^/sin\q]'
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2646
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0002]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2646
_reflns_number_total             4162
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sh1070.cif
_cod_data_source_block           sh1070_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + 0.0002]' 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~) +
0.0002]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010499