Divalent zinc and cadmium coordination polymers of a new flexible tetracarboxylate ligand: syntheses, crystal structures and properties.
Zang, Shuang-Quan; Liang, Ran; Fan, Ya-Juan; Hou, Hong-Wei; Mak, Thomas C. W.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8022–8032; doi:10.1039/c0dt00374c

data_7026373
_publ_section_title
;
 Divalent zinc and cadmium coordination polymers of a new flexible
 tetracarboxylate ligand: syntheses, crystal structures and properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8022
_journal_page_last               8032
_journal_paper_doi               10.1039/c0dt00374c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'2(C30 H20 N2 O9 Zn2), 2(H2 O), 2(H0.50 O0.25), 2(H0.50 O0.25), 2(H0.50 O0.25)'
_chemical_formula_sum            'C60 H47 N4 O21.5 Zn4'
_chemical_formula_weight         1429.50
_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                93.944(2)
_cell_angle_beta                 108.388(2)
_cell_angle_gamma                94.247(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4663(14)
_cell_length_b                   11.4985(14)
_cell_length_c                   12.4691(15)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.650
_cell_measurement_theta_min      2.1505
_cell_volume                     1548.4(3)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)'
_computing_data_reduction        'SAINT(Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2009)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1042
_diffrn_reflns_av_sigmaI/netI    0.1518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.7183
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             727
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                2955
_reflns_number_total             5402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00374c.txt
_cod_data_source_block           compound1
_cod_original_formula_sum        'C60 H47 N4 O21.50 Zn4'
_cod_database_code               7026373