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_4116853
_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            'C32 H67 N10 Ni1.5 O16'
_chemical_formula_weight         936.02
_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                113.4120(10)
_cell_angle_beta                 97.5100(10)
_cell_angle_gamma                94.5240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9520(6)
_cell_length_b                   16.7476(10)
_cell_length_c                   18.8263(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2825.1(3)
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11755
_diffrn_reflns_theta_max         23.44
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.565
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             998
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_obs          0.1010
_refine_ls_shift/esd_max         -1.157
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3355
_refine_ls_wR_factor_obs         0.2436
_reflns_number_observed          4502
_reflns_number_total             7848
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980504l_bis_2.cif
_cod_data_source_block
'[Ni(C12N6H30O2)]3[C6H3(COO)3]2.14H20.2C5H5N,honeycomb'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1563P)^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^)+(0.1563P)^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        'C32 H67 N10 Ni1.50 O16'
_cod_database_code               4116853