A bifunctionalized porous material containing discrete assemblies of copper-porphyrins and calixarenes metallated by ion diffusion
De Zorzi, Rita; Guidolin, Nicol; Randaccio, Lucio; Geremia, Silvano; CrystEngComm 12 (2010) 4056–; doi:10.1039/c0ce00440e

data_7212896
_publ_section_title
;
 A bifunctionalized porous material containing discrete assemblies of
 copper-porphyrins and calixarenes metallated by ion diffusion
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4056
_journal_paper_doi               10.1039/c0ce00440e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C288 H342.38 Cu3 N24 Na20 O159.26 S16'
_chemical_formula_weight         7851.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-07-10T17:00:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.4110(7)
_cell_length_b                   50.4110(7)
_cell_length_c                   48.0820(6)
_cell_measurement_temperature    100(2)
_cell_volume                     122189(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     1
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27353
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             32603
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00077(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2116
_refine_ls_number_reflns         27353
_refine_ls_number_restraints     2963
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.2839
_reflns_number_gt                16988
_reflns_number_total             27353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00440e.txt
_cod_data_source_block           cuporf_new2
_cod_depositor_comments
;

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         3925.81
_cod_original_formula_units_Z            16
_cod_original_formula_sum        'C144 H171.19 Cu1.50 N12 Na10 O79.63 S8'
_cod_database_code               7212896