An unusual three-dimensional chiral threefold polycatenating network self-assembled from inclined two-dimensional (4,4) layer motifs
Wang, Suna; Wang, Daqi; Dou, Jianmin; Li, Dacheng; Acta Crystallographica Section C 66 (2010) m141–m144; doi:10.1107/S0108270110012394

data_2017654
_publ_section_title
;
 An unusual three-dimensional chiral threefold polycatenating network
 self-assembled from inclined two-dimensional (4,4) layer motifs
;
_journal_coeditor_code           SQ3241
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m141
_journal_page_last               m144
_journal_paper_doi               10.1107/S0108270110012394
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C10 H6 O4) (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C20 H18 N2 Ni O6'
_chemical_formula_sum            'C20 H18 N2 Ni O6'
_chemical_formula_weight         441.07
_chemical_name_systematic
;
poly[diaqua(\m~2~-4,4'-bipyridine)(\m~2~-4-carboxylatocinnamato)nickel(II)]
;
_space_group_IT_number           145
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.261(2)
_cell_length_b                   11.261(2)
_cell_length_c                   13.495(6)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      5.57
_cell_volume                     1482.0(8)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7628
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7771
_exptl_absorpt_correction_T_min  0.7358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.648
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1135P)^2^+3.2806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                2458
_reflns_number_total             3429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3241.cif
_cod_data_source_block           I
_cod_database_code               2017654