2-[2-(Dimethylamino)ethylammoniomethyl]-4-nitrophenolate
Hazell, Alan; Overgaard, Jacob; Lausen, Søren Konstmann; Hu, Hongjuan; Khoo, Lian Ee; Acta Crystallographica Section C 53 (1997) 640–641; doi:10.1107/S0108270196015491

data_2006088
_publ_section_title
;
 2-[2-(Dimethylamino)ethylammoniomethyl]-4-nitrophenolate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              640
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270196015491
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C11 H17 N3 O3'
_chemical_formula_sum            'C11 H17 N3 O3'
_chemical_formula_weight         239.27
_chemical_melting_point          431.6(5)
_chemical_name_systematic
;
N-(2'-Dimethylaminoethyl)-2-hydroxy-5-nitrobenzylamine
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.044(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.818(4)
_cell_length_b                   6.676(2)
_cell_length_c                   20.035(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      17.2
_cell_volume                     2505.7(10)
_computing_cell_refinement       MAD
_computing_data_collection       'MAD (Allibon, 1995)'
_computing_data_reduction        'KRYSTAL (Hazell, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_structure_refinement
'modified ORFLS (Busing, Martin & Levy, 1962) and KRYSTAL'
_computing_structure_solution    'SIR92 (Altomare et al., 1994) and KRYSTAL'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Huber
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2653
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.475
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.13(3)
_refine_diff_density_min         -0.12(3)
_refine_ls_extinction_coef       17.E3(4)
_refine_ls_extinction_method
'Becker & Coppens (1974) type 1, Lorentzian isotropic'
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .065
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^) + 1.03F^2^]^1/2^ - |F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .069
_reflns_number_observed          1534
_reflns_number_total             2205
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ab1425.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing symmetry operators '-x,-y,-x' and '1/2-x,1/2-y,-x'
 to '-x,-y,-z' and '1/2-x,1/2-y,-z' since the former are not
 required by the declared space group '-C 2yc' and the latter
 are.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_chemical_melting_point' value '158-159\%C' was changed to
'431.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 17 times.

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 '158-159\%C' was changed to
'431.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/{[\s~cs~(F^2^) +
1.03F^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^) + 1.03F^2^]^1/2^ - |F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2506.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006088