Synthesis and Characterization of 3d-3d Homo- and Heterometallic Coordination Polymers with Mixed Ligands
Su, Zhi; Bai, Zheng-Shuai; Fan, Jian; Xu, Jing; Sun, Wei-Yin; Crystal Growth & Design 9 (2009) 5190–; doi:10.1021/cg900613p

data_4509668
_publ_section_title
;
 Synthesis and Characterization of 3d-3d Homo- and Heterometallic
 Coordination Polymers with Mixed Ligands
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5190
_journal_paper_doi               10.1021/cg900613p
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C22 H14 N4 O9 Zn2, H2 O'
_chemical_formula_sum            'C22 H16 N4 O10 Zn2'
_chemical_formula_weight         627.13
_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                100.014(3)
_cell_angle_beta                 93.657(2)
_cell_angle_gamma                105.699(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1541(9)
_cell_length_b                   10.4047(11)
_cell_length_c                   14.2934(15)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     1141.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5791
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,Bruker(2000)
_exptl_crystal_colour            corlorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3463
_reflns_number_total             4003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900613psup1.cif
_cod_data_source_block           1
_cod_database_code               4509668