Structural studies on the antimuscarinic agents spiro-DAMP and hydroxy-DAMP, and comparison with related compounds
Sabatino, P.; Recanatini, M.; Tumiatti, V.; Melchiorre, C.; Acta Crystallographica Section C 50 (1994) 640–645; doi:10.1107/S0108270193010017

data_2009638
_publ_section_title
;
 Structural studies on the antimuscarinic agents spiro-DAMP and
 hydroxy-DAMP, and comparison with related compounds
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              640
_journal_page_last               645
_journal_paper_doi               10.1107/S0108270193010017
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H26 N1 O3 1+ , I1 1-'
_chemical_formula_sum            'C21 H26 I N O3'
_chemical_formula_weight         467.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.9(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.681(2)
_cell_length_b                   22.465(6)
_cell_length_c                   10.463(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      7
_cell_volume                     2080(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3029
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.54
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.5
_refine_diff_density_min         0.45
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    'H atoms refined as riding models'
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1556
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.1/[\s^2^(F~o~) + 0.0004(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1556
_reflns_number_total             2884
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1044.cif
_cod_data_source_block           na1044b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.1/[\s^2^(F~o~) +
0.0004(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 = 1.1/[\s^2^(F~o~) + 0.0004(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2080.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C21 H26 I1 N1 O3'
_cod_database_code               2009638