Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from Nickel(II) Macrocycle and 1,3,5-Benzenetricarboxylate: Guest-Dependent Host Structures
Hye Jin Choi; Myunghyun Paik Suh; Journal of the American Chemical Society 120 (1998) 10622–10628; doi:10.1021/ja980504l

data_4116851
_publ_section_title
;
 Self-Assembly of Molecular Brick Wall and Molecular Honeycomb from
 Nickel(II) Macrocycle and 1,3,5-Benzenetricarboxylate: Guest-Dependent
 Host Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10622
_journal_page_last               10628
_journal_paper_doi               10.1021/ja980504l
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C27 H64 N9 Ni1.5 O17'
_chemical_formula_weight         874.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.210(10)
_cell_angle_beta                 93.250(10)
_cell_angle_gamma                103.230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7920(10)
_cell_length_b                   15.474(3)
_cell_length_c                   16.846(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2474.5(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9373
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             934
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0118(23)
_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_all   1.038
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.293
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_obs          0.0983
_refine_ls_shift/esd_max         4.163
_refine_ls_shift/esd_mean        0.172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3078
_refine_ls_wR_factor_obs         0.2800
_reflns_number_observed          4796
_reflns_number_total             8690
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980504l.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C27 H64 N9 Ni1.50 O17'
_cod_database_code               4116851