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_1505749
_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_sum            'C19 H26 Cu N O3.5'
_chemical_formula_weight         387.96
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.972(1)
_cell_length_b                   14.075(1)
_cell_length_c                   15.806(1)
_cell_measurement_reflns_used    14711
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.9
_cell_volume                     3854.3(4)
_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 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_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  0.063
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14047
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3478
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0002
_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         0.1289
_reflns_number_gt                1970
_reflns_number_total             3478
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp061778vsi20060322_065740.cif
_cod_data_source_block           0910_
_cod_original_cell_volume        3854.2(5)
_cod_original_formula_sum        'C19 H26 Cu N O3.50 '
_cod_database_code               1505749