Structural diversity of Zn(ii)/Cd(ii) complexes based on bis(pyridyl) ligands with a long flexible spacer: From zero-dimensional binuclear, one-dimensional chain, two-dimensional layer, to three-dimensional frameworks
Deng, Zhao-Peng; Huo, Li-Hua; Qi, Hui-Ling; Zhu, Li-Na; Zhao, Hui; Gao, Shan; CrystEngComm 13 (2011) 4218–; doi:10.1039/c0ce00717j

data_7205746
_publ_section_title
;
 Structural diversity of Zn(ii)/Cd(ii) complexes based on bis(pyridyl)
 ligands with a long flexible spacer: From zero-dimensional binuclear,
 one-dimensional chain, two-dimensional layer, to three-dimensional
 frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4218
_journal_paper_doi               10.1039/c0ce00717j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C54 H54 Cd N12, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C54 H58 Cd Cl2 N12 O10'
_chemical_formula_weight         1218.42
_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-97
_cell_angle_alpha                70.09(3)
_cell_angle_beta                 66.74(3)
_cell_angle_gamma                73.43(3)
_cell_formula_units_Z            1
_cell_length_a                   10.998(2)
_cell_length_b                   11.800(2)
_cell_length_c                   12.793(3)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     1412.1(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.014(3)
_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_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1217P)^2^+0.9976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                3480
_reflns_number_total             4890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00717j.txt
_cod_data_source_block           7
_cod_original_cell_volume        1412.1(5)
_cod_database_code               7205746