Disodium Hexadecahydrate Diprotonated Form of 1,4,8,11-Tetra(2-carboxy)ethyl-1,4,8,11-tetraazacyclotetradecane (H~2~TETP)^2{-^} at 110 K
Valérie Dahaoui-Gindrey; Slimane Dahaoui; Claude Lecomte; Frédéric Barbette; Roger Guilard; Acta Crystallographica Section C 53 (1997) 1797–1799; doi:10.1107/S0108270197009694

data_2006786
_publ_contact_author
;
   Prof. Claude Lecomte
  Laboratoire de Crisatallographie et Mod\'elisation des
  Mat\'eriaux Min\'eraux et Biologiques (LCM3B)
  URA CNRS no. 809
  Universit\'e Henri Poincar\'e, Nancy 1
  Facult\'e des Sciences
  BP 239
  54506 Vandoeuvre l\`es Nancy CEDEX
  France
;
_publ_section_title
;
 Disodium Hexadecahydrate Diprotonated Form of
 1,4,8,11-Tetra(2-carboxy)ethyl-1,4,8,11-tetraazacyclotetradecane
 (H~2~TETP)^2{-^} at 110 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1797
_journal_page_last               1799
_journal_paper_doi               10.1107/S0108270197009694
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2Na + , (C22 H38 N4 O8) 2- , 16 H2 O'
_chemical_formula_moiety         'C22 H38 N4 O8 2-, 2Na 1+, 16(H2 O)'
_chemical_formula_sum            'C22 H70 N4 Na2 O24'
_chemical_formula_weight         820.79
_chemical_name_common
;
1,4,8,11-(tetra-2-carboxyethyl)-1,4,8,11-tetraazacyclotetradecane
(H~2~TETP)^2-^, 2Na^+^.16H~2~O
;
_chemical_name_systematic        H2TETP
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.840(10)
_cell_angle_beta                 74.200(10)
_cell_angle_gamma                87.290(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7790(10)
_cell_length_b                   9.942(2)
_cell_length_c                   12.385(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    110(3)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      7.8
_cell_volume                     987.5(3)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREAM (Blessing, 1987)'
_computing_molecular_graphics    'ORTEP  (Johnson, 1970)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      110(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6238
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.490
_refine_diff_density_min         -.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4907
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .036
_reflns_number_observed          4907
_reflns_number_total             5706
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1178.cif
_cod_data_source_block           H2TETP
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

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 'w = 1/[\s^2^(F)+0.0004F^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^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        987.5(2)
_cod_original_formula_sum        'Na2 C22 N4 O24 H70'
_cod_database_code               2006786