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_7026379
_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(C31 H22 Cd2 N4 O10), H O0.50, 4(H2 O)'
_chemical_formula_sum            'C62 H53 Cd4 N8 O24.5'
_chemical_formula_weight         1751.72
_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                70.39(3)
_cell_angle_beta                 67.92(3)
_cell_angle_gamma                85.77(3)
_cell_formula_units_Z            1
_cell_length_a                   11.659(2)
_cell_length_b                   11.789(2)
_cell_length_c                   12.945(3)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.07
_cell_volume                     1550.3(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       '\w 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       13
_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            15743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.0110(10)
_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   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                4763
_reflns_number_total             5440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00374c.txt
_cod_data_source_block           compound7
_cod_original_cell_volume        1550.5(5)
_cod_original_formula_sum        'C62 H53 Cd4 N8 O24.50'
_cod_database_code               7026379