Alkyl and diether bridged N,N,N′,N′-tetra(2-hydroxybenzyl)diamines: effects of hydrogen bonding on structure and solubility
Riisiö, Antti; Hänninen, Mikko M.; Sillanpää, Reijo; CrystEngComm 14 (2012) 7258–; doi:10.1039/c2ce26027a

data_7214762
_publ_section_title
;
 Alkyl and diether bridged
 N,N,N&#x2032;,N&#x2032;-tetra(2-hydroxybenzyl)diamines: effects of
 hydrogen bonding on structure and solubility
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7258
_journal_paper_doi               10.1039/c2ce26027a
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H80 N2 O6'
_chemical_formula_sum            'C54 H80 N2 O6'
_chemical_formula_weight         853.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-06-05T12:00:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.531(5)
_cell_length_b                   8.0890(16)
_cell_length_c                   25.787(5)
_cell_measurement_reflns_used    40772
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     5037(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.21302E-2
_diffrn_orient_matrix_UB_12      -0.873503E-1
_diffrn_orient_matrix_UB_13      0.264502E-1
_diffrn_orient_matrix_UB_21      -0.95378E-2
_diffrn_orient_matrix_UB_22      0.860268E-1
_diffrn_orient_matrix_UB_23      0.223088E-1
_diffrn_orient_matrix_UB_31      -0.402084E-1
_diffrn_orient_matrix_UB_32      -0.157787E-1
_diffrn_orient_matrix_UB_33      -0.247977E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17419
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.66
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+7.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                3071
_reflns_number_total             4432
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26027a.txt
_cod_data_source_block           H4L4_4
_cod_original_cell_volume        5037.6(20)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214762