Characterization of Quinoline Derivatives. I. 6,7-Dihydro-8-(4-methyl-1-piperazinyl)[1]benzoxepino[4,5-<i>c</i>]quinoline 0.13-Hydrate
Giorgi, Gianluca; Cappelli, Andrea; Anzini, Maurizio; Vomero, Salvatore; Marchetti, Fabio; Acta Crystallographica Section C 53 (1997) 987–990; doi:10.1107/S0108270196014564

data_2006323
_publ_section_title
;
 Characterization of Quinoline Derivatives. I.
 6,7-Dihydro-8-(4-methyl-1-piperazinyl)[1]benzoxepino[4,5-<i>c</i>]quinoline
 0.13-Hydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              987
_journal_page_last               990
_journal_paper_doi               10.1107/S0108270196014564
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C22 H23 N3 O, 0.13H2 O'
_chemical_formula_moiety         'C22 H23 N3 O, 0.13H2 O'
_chemical_formula_sum            'C22 H23.26 N3 O1.13'
_chemical_formula_weight         347.8
_chemical_name_systematic
;
6,7-dihydro-8-(4-methyl-1-piperazinyl)[1]benzoxepino[4,5-c]quinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.172(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.0089(14)
_cell_length_b                   16.952(2)
_cell_length_c                   22.124(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     5596.4(10)
_computing_cell_refinement       'P4 software'
_computing_data_collection       'P4 software'
_computing_data_reduction        'P4 software'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from omega'
_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  0.0306
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11874
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2225
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.934
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/esd_max         0.041
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1628
_refine_ls_wR_factor_obs         .1143
_reflns_number_observed          4167
_reflns_number_total             9838
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1266.cif
_cod_data_source_block           na1266
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0451P)^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^)+(0.0451P)^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_cell_volume        5596.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006323