Supramolecular structure of N,N-Bis(2-hydroxybenzyl)alkylamine: flexible molecular assembly framework for host without guest and host with guest.
Phongtamrug, Suttinun; Tashiro, Kohji; Miyata, Mikiji; Chirachanchai, Suwabun; The journal of physical chemistry. B 110 (2006) 21365–21370; doi:10.1021/jp061778v

data_1505748
_publ_section_title
;
 Supramolecular structure of N,N-Bis(2-hydroxybenzyl)alkylamine: flexible
 molecular assembly framework for host without guest and host with guest.
;
_journal_issue                   42
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              21365
_journal_page_last               21370
_journal_paper_doi               10.1021/jp061778v
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'C22 H27 Cu N O2 '
_chemical_formula_sum            'C22 H27 Cu N O2'
_chemical_formula_weight         401.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.873(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3633(7)
_cell_length_b                   14.4094(9)
_cell_length_c                   13.5082(7)
_cell_measurement_reflns_used    24187
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     1919.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9859
_diffrn_measured_fraction_theta_max 0.9859
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29050
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4347
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2305
_reflns_number_total             4347
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp061778vsi20060322_065723.cif
_cod_data_source_block           0811n_
_cod_original_formula_sum        'C22 H27 Cu N O2 '
_cod_database_code               1505748