Self-Assembly and Chiral Recognition of a Two-Dimensional Coordination Polymer from a Chiral Nickel(II) Macrocyclic Complex and Trimesic Acid
Jae Jeong Ryoo; Jong Won Shin; Hwan-Seok Dho; Kil Sik Min; Inorganic Chemistry 49 (2010) 7232–7234; doi:10.1021/ic101127z

data_4316309
_publ_section_title
;
 Self-Assembly and Chiral Recognition of a Two-Dimensional Coordination
 Polymer from a Chiral Nickel(II) Macrocyclic Complex and Trimesic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7232
_journal_page_last               7234
_journal_paper_doi               10.1021/ic101127z
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C90 H120 N18 Ni3 O12'
_chemical_formula_sum            'C90 H120 N18 Ni3 O12'
_chemical_formula_weight         1822.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5120(10)
_cell_length_b                   21.4370(10)
_cell_length_c                   19.5470(10)
_cell_measurement_temperature    294(2)
_cell_volume                     6715.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.858
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.563
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          1.750
_refine_ls_shift/su_mean         0.141
_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          0.3038
_refine_ls_wR_factor_ref         0.3479
_reflns_number_gt                7113
_reflns_number_total             8835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101127z_si_002.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4316309