<i>N</i>,<i>N</i>'-Bis[tris(hydroxymethyl)methyl]ethanediamide: six O—H···O hydrogen bonds generate only a two-dimensional structure
Ross, Jennifer N.; Low, John N.; Fernandes, Christiane; Wardell, James L.; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 949–951; doi:10.1107/S0108270101008940

data_2012139
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis[tris(hydroxymethyl)methyl]ethanediamide: six
 O---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds generate only a
 two-dimensional structure
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              949
_journal_page_last               951
_journal_paper_doi               10.1107/S0108270101008940
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H20 N2 O8'
_chemical_formula_sum            'C10 H20 N2 O8'
_chemical_formula_weight         296.28
_chemical_name_systematic
;
N,N'-Bis[tris(hydroxymethyl)methyl]ethanediamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4097(3)
_cell_length_b                   6.1559(6)
_cell_length_c                   10.0605(13)
_cell_measurement_reflns_used    9375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1325.9(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .101
_diffrn_reflns_av_sigmaI/netI    .0639
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7853
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .129
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .258
_refine_diff_density_min         -.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          .0605
_refine_ls_R_factor_gt           .0471
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1199
_reflns_number_gt                1282
_reflns_number_total             1573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2012139
_cod_database_fobs_code          2012139