4-Chloro-2-[2-(dimethylamino)ethylaminomethyl]phenol and 2-[2-(dimethylamino)ethylaminomethyl]-6-methoxyphenol
Lian Ee Khoo; Hong Juan Hu; Alan Hazell; Acta Crystallographica Section C 55 (1999) 245–248; doi:10.1107/S0108270198012050

data_2008197
_publ_section_title
;
 4-Chloro-2-[2-(dimethylamino)ethylaminomethyl]phenol and
 2-[2-(dimethylamino)ethylaminomethyl]-6-methoxyphenol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              245
_journal_page_last               248
_journal_paper_doi               10.1107/S0108270198012050
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H20 N2 O2'
_chemical_formula_weight         224.310
_chemical_name_systematic
;
2-[2-dimethylamino)ethylaminomethyl]-6-methoxyphenol
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9034(8)
_cell_length_b                   10.5054(5)
_cell_length_c                   16.1559(8)
_cell_measurement_reflns_used    7440
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     2699.2(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
      ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR92 (Altomare et al., 1994) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow frames
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19817
_diffrn_reflns_reduction_process 18470
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         2.5
_exptl_absorpt_coefficient_mu    0.0754
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   'multi-scan (SADABS; Siemens, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.17(3)
_refine_diff_density_min         -0.15(3)
_refine_ls_extinction_coef       '0.26 (7) x 10^3^'
_refine_ls_extinction_method
;
B-C type 1
Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.00128
_refine_ls_shift/esd_mean        0.00016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.05F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1795
_reflns_number_total             3558
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1230.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 16 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z 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 '
1/{[\s~cs~(F^2^)+1.05F^2^]^1/2^-|F|}^2^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/{[\s~cs~(F^2^)+1.05F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008197
_cod_database_fobs_code          2008197