Effect ofN-Donor Ancillary Ligands on Supramolecular Architectures of a Series of Zinc(II) and Cadmium(II) Complexes with Flexible Tricarboxylate
Liu, Guang-Xiang; Huang, Yong-Qing; Chu, Qian; Okamura, Taka-aki; Sun, Wei-Yin; Liang, Hong; Ueyama, Norikazu; Crystal Growth & Design 8 (2008) 3233–; doi:10.1021/cg701137d

data_4503451
_publ_section_title
;
 Effect ofN-Donor Ancillary Ligands on Supramolecular Architectures of a
 Series of Zinc(II) and Cadmium(II) Complexes with Flexible Tricarboxylate
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3233
_journal_paper_doi               10.1021/cg701137d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C44 H34 N4 O12 Zn3'
_chemical_formula_sum            'C44 H34 N4 O12 Zn3'
_chemical_formula_weight         1006.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.536(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.626(3)
_cell_length_b                   11.192(3)
_cell_length_c                   15.631(4)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.61
_cell_volume                     1904.6(9)
_computing_cell_refinement       Saintplus(Bruker,2000)
_computing_data_collection       Smart(Bruker,2000)
_computing_data_reduction        Saintplus(Bruker,2000)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_correction_T_min  0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.080
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                3104
_reflns_number_total             3721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701137d-file002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1904.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4503451