Polyrotaxane frameworks containing N,N′,N′′-(4,4′,4′′-nitrilotris(4,1-phenylene))triisonicotinamide: structural and luminescent properties
Tzeng, Biing-Chiau; Chao, An; Selvam, TamilSelvi; Chang, Tsung-Yi; CrystEngComm 15 (2013) 5337–; doi:10.1039/c3ce40558c

data_7209975
_publ_section_title
;
 Polyrotaxane frameworks containing
 N,N&#x2032;,N&#x2032;&#x2032;-(4,4&#x2032;,4&#x2032;&#x2032;-nitrilotris(4,1-phenylene))triisonicotinamide:
 structural and luminescent properties
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5337
_journal_paper_doi               10.1039/c3ce40558c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C74 H54 Cu N16 O6 S2, 3(C3 H7 N O)'
_chemical_formula_sum            'C83 H75 Cu N19 O9 S2'
_chemical_formula_weight         1610.28
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.374(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.404(5)
_cell_length_b                   8.9009(9)
_cell_length_c                   19.4327(19)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.75
_cell_volume                     8026.3(14)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47542
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9678
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9753
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+6.5683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                6819
_reflns_number_total             9753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40558c.txt
_cod_data_source_block           ca17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8026.2(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7209975