Characterization of Quinoline Derivatives. II. 7-(4-Methyl-1-piperazinyl)-6<i>H</i>-[1]benzopyrano[3,4-<i>c</i>]quinoline
Giorgi, Gianluca; Cappelli, Andrea; Anzini, Maurizio; Vomero, Salvatore; Acta Crystallographica Section C 54 (1998) 1127–1130; doi:10.1107/S0108270198003941

data_2007566
_publ_section_title
;
 Characterization of Quinoline Derivatives. II.
 7-(4-Methyl-1-piperazinyl)-6<i>H</i>-[1]benzopyrano[3,4-<i>c</i>]quinoline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1127
_journal_page_last               1130
_journal_paper_doi               10.1107/S0108270198003941
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C21 H21 N3 O1'
_chemical_formula_sum            'C21 H21 N3 O'
_chemical_formula_weight         331.42
_chemical_name_systematic
;
7-(4-methyl-1-piperazinyl)-6H-[1]benzopyrano[3,4-c]quinoline
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.415(2)
_cell_length_b                   10.806(2)
_cell_length_c                   13.253(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2
_cell_volume                     1733.6(6)
_computing_cell_refinement       'Siemens P4 software'
_computing_data_collection       'Siemens P4 software'
_computing_data_reduction        'Siemens P4 software'
_computing_molecular_graphics
'SHELXTL-Plus. Geometrical calculations: SHELXL93 and PARST96 (Nardelli, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6420
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0370P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.136
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                1973
_reflns_number_total             3031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1085.cif
_cod_data_source_block           sk1085
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0370P] 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^)+(0.0708P)^2^+0.0370P] 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_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H21 N3 O1'
_cod_database_code               2007566