Organic/inorganic supramolecular channel frameworks containing a photosensitive azobenzene molecule as an included guest
Zaman, Md. Badruz; Udachin, Konstantin; Akhtaruzzaman, Md.; Yamashita, Yoshiro; Ripmeester, John A.; Chemical Communications  (2002) 2322–; doi:10.1039/b204315g

data_7114242
_publ_section_title
;
 Organic/inorganic supramolecular channel frameworks containing a
 photosensitive azobenzene molecule as an included guest
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2322
_journal_paper_doi               10.1039/b204315g
_journal_year                    2002
_chemical_formula_moiety         4[Cu(NO3)2],(2C14H10N2),1.16(C10H10N2)
_chemical_formula_sum            'C123.52 H73.6 Cu4 N25.92 O24'
_chemical_formula_weight         639.74
_chemical_name_common            Cu(NO3)2*2(C14H10N2)*0.29(C10H10N2)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   14.0360(10)
_cell_length_b                   22.980(2)
_cell_length_c                   9.0330(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2913.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17393
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.413
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3468
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204315g.txt
_cod_data_source_block           z34
_cod_original_sg_symbol_H-M      C222(1)
_cod_original_formula_sum        'C123.52 H73.60 Cu4 N25.92 O24'
_cod_database_code               7114242