2-(4-Chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino-9,10-dimethoxybenzo[<i>a</i>]quinolizine‒water (2/5)
Linden, Anthony; Awad, Enas M.; Elwan, Nehal M.; Hassaneen, Hamdi M.; Heimgartner, Heinz; Acta Crystallographica Section C 58 (2002) o122–o124; doi:10.1107/S010827010102090X

data_2012525
_publ_section_title
;2-(4-Chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino-9,10-dimethoxybenzo[<i>a</i>]quinolizine--water
 (2/5)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o122
_journal_page_last               o124
_journal_paper_doi               10.1107/S010827010102090X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C23 H17 Cl N4 O2, 2.5H2 O'
_chemical_formula_moiety         'C23 H17 Cl N4 O2, 2.5H2 O'
_chemical_formula_sum            'C23 H22 Cl N4 O4.5'
_chemical_formula_weight         461.90
_chemical_melting_point          495
_chemical_name_systematic
;
2-(4-chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino-
9,10-dimethoxybenzo[a]quinolizine-water (2/5)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.566(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4665(18)
_cell_length_b                   17.0031(16)
_cell_length_c                   7.347(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      17.8
_cell_volume                     2175.0(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 rotating-anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0335
_diffrn_reflns_av_sigmaI/netI    .0772
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5556
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .308
_refine_diff_density_min         -.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .967
_refine_ls_R_factor_all          .0990
_refine_ls_R_factor_gt           .0511
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1383
_refine_ls_wR_factor_ref         .1513
_reflns_number_gt                3141
_reflns_number_total             4982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk1527.cif
_cod_data_source_block           IVa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2175.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H22 Cl N4 O4.50'
_cod_database_code               2012525
_cod_database_fobs_code          2012525