X-ray Structure Investigations of Potential β-Blockers. III
Olszak, Tomasz A.; Acta Crystallographica Section C 54 (1998) 1456–1459; doi:10.1107/S0108270198005459

data_2007742
_publ_section_title
;
 X-ray Structure Investigations of Potential \b-Blockers. III
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1456
_journal_page_last               1459
_journal_paper_doi               10.1107/S0108270198005459
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H18 N O3+ , Cl-'
_chemical_formula_sum            'C16 H18 Cl N O3'
_chemical_formula_weight         307.76
_chemical_name_common
;
6,7-dihydroxy-1-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
hydrochloride
;
_chemical_name_systematic
;
6,7-dihydroxy-1-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolinium
chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.846(2)
_cell_length_b                   19.956(4)
_cell_length_c                   9.7510(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      23.23
_cell_volume                     1521.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1989a)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1989b)
;
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'PARST (Nardelli, 1983a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       '\w scan '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2025
_diffrn_reflns_theta_full        60.06
_diffrn_reflns_theta_max         60.06
_diffrn_reflns_theta_min         4.55
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type
;
empirical \y-scan correction (North et al., 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.157
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    'H-atom treatment: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                1012
_reflns_number_total             1840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1324.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0178P)^2^] 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^)+(0.0178P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007742
_cod_database_fobs_code          2007742