New Multicomponent Porous Architecture of Self-Assembled Porphyrins/Calixarenes Driven by Nickel Ions
Brancatelli, Giovanna; De Zorzi, Rita; Hickey, Neal; Siega, Patrizia; Zingone, Guglielmo; Geremia, Silvano; Crystal Growth & Design 12 (2012) 5111–; doi:10.1021/cg3010689

data_4506910
_publ_section_title
;
 New Multicomponent Porous Architecture of Self-Assembled
 Porphyrins/Calixarenes Driven by Nickel Ions
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5111
_journal_paper_doi               10.1021/cg3010689
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C274 H198 N24 Na12.62 Ni6 O135.26 S16'
_chemical_formula_weight         7146.04
_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             2012-07-18T11:45:42-00:00
_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                   52.910(2)
_cell_length_b                   52.910(2)
_cell_length_c                   48.890(2)
_cell_measurement_temperature    100(2)
_cell_volume                     136866(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.738
_diffrn_measured_fraction_theta_max 0.738
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     1
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            31202
_diffrn_reflns_theta_full        31.9
_diffrn_reflns_theta_max         31.9
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             29239
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.000197(13)
_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   1.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2069
_refine_ls_number_reflns         31202
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.704
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.1445
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3371
_refine_ls_wR_factor_ref         0.3585
_reflns_number_gt                13562
_reflns_number_total             31202
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg3010689_si_002.cif
_cod_data_source_block           ni_input2_noresi
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C137 H99 N12 Na6.31 Ni3 O67.63 S8'
_cod_original_formula_weight         3573.02
_cod_original_formula_units_Z            16
_cod_original_cell_volume        136864(9)
_cod_database_code               4506910