10-Chloro-6,7-dihydro-5<i>H</i>-benzo[6,7]cyclohepta[1,2-<i>b</i>]quinoline and 10-Methyl-6,7-dihydro-5<i>H</i>-benzo[6,7]cyclohepta[1,2-<i>b</i>]quinoline
Jayanta Kumar Ray; Tapan Kumar Mahato; Kandasamy Chinnakali; Ibrahim Abdul Razak; Hoong-Kun Fun; Acta Crystallographica Section C 54 (1998) 641–643; doi:10.1107/S0108270197017654

data_2007246
_publ_section_title
;
 10-Chloro-6,7-dihydro-5<i>H</i>-benzo[6,7]cyclohepta[1,2-<i>b</i>]quinoline
 and
 10-Methyl-6,7-dihydro-5<i>H</i>-benzo[6,7]cyclohepta[1,2-<i>b</i>]quinoline
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              641
_journal_page_last               643
_journal_paper_doi               10.1107/S0108270197017654
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C18 H14 Cl N'
_chemical_formula_weight         279.75
_chemical_melting_point          383.15
_chemical_name_systematic
;
10-Chloro-6,7-dihydro-5H benzo[6,7]cyclohepta[1,2-b]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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8730(10)
_cell_length_b                   12.9210(10)
_cell_length_c                   24.812(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     2800.0(5)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8340
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Slab
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.798
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    refiso
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.798
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_obs          .0433
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1031
_refine_ls_wR_factor_obs         .0871
_reflns_number_observed          2972
_reflns_number_total             6438
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1348.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '110\%C' was changed to '383.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '110\%C' was changed to '383.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0399P)^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^)+(0.0399P)^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_H-M      'P 21/n'
_cod_database_code               2007246