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_7214759
_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_formula_moiety         'C42 H56 N2 O4'
_chemical_formula_sum            'C42 H56 N2 O4'
_chemical_formula_weight         652.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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             2012-06-04T16:28:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.368(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3558(5)
_cell_length_b                   26.5600(14)
_cell_length_c                   14.0029(7)
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.6594
_cell_measurement_theta_min      3.3331
_cell_volume                     3675.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1113331
_diffrn_orient_matrix_UB_12      0.0350717
_diffrn_orient_matrix_UB_13      0.0145752
_diffrn_orient_matrix_UB_21      0.0546181
_diffrn_orient_matrix_UB_22      0.0432318
_diffrn_orient_matrix_UB_23      -0.0507718
_diffrn_orient_matrix_UB_31      -0.094304
_diffrn_orient_matrix_UB_32      -0.0165179
_diffrn_orient_matrix_UB_33      -0.1029726
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7109
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+3.1657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2761
_reflns_number_total             3468
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26027a.txt
_cod_data_source_block           H4L1_1
_cod_database_code               7214759