Zn(ii) and Cu(ii) coordination polymers assembled from V-shaped tetracarboxylate ligands and N-donor ancillary ligands: syntheses, structures and properties
Liu, Guang-Xiang; Huang, Rong-Yi; Huang, Liang-Fang; Kong, Xue-Jun; Ren, Xiao-Ming; CrystEngComm 11 (2009) 643–; doi:10.1039/b806297h

data_7200154
_publ_section_title
;
 Zn(ii) and Cu(ii) coordination polymers assembled from V-shaped
 tetracarboxylate ligands and N-donor ancillary ligands: syntheses,
 structures and properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              643
_journal_paper_doi               10.1039/b806297h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C40 H22 N4 O10 S Zn2, 2 (H2 O)'
_chemical_formula_sum            'C40 H26 N4 O12 S Zn2'
_chemical_formula_weight         917.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.596(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.805(5)
_cell_length_b                   26.19(2)
_cell_length_c                   12.117(10)
_cell_measurement_reflns_used    1790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.87
_cell_volume                     1841(3)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9051
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0718
_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^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                2120
_reflns_number_total             3305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806297h.txt
_cod_data_source_block           CCDC001
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7200154