Syntheses, structures and photoluminescent properties of Zn(Ⅱ)/Co(Ⅱ) coordination polymers based on flexible tetracarboxylate ligand of 5,5′-(butane-1,4-diyl)-bis(oxy)-di isophthalic acid
Gao, Yan-Peng; Guo, Le; Dong, Wei; Jia, Min; Zhang, Jing-Xue; Sun, Zhong; Chang, Fei; Journal of Solid State Chemistry 240 (2016) 82–90; doi:10.1016/j.jssc.2016.05.023

data_1561429
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of
 Zn(&#x2161;)/Co(&#x2161;) coordination polymers based on flexible
 tetracarboxylate ligand of 5,5&#x2032;-(butane-1,4-diyl)-bis(oxy)-di
 isophthalic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1016/j.jssc.2016.05.023
_journal_volume                  240
_journal_year                    2016
_chemical_formula_moiety         C20H21N4O5Zn,4(O)
_chemical_formula_sum            'C20 H21 N4 O9 Zn'
_chemical_formula_weight         526.78
_chemical_name_common            compound2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.093(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.045(4)
_cell_length_b                   17.549(8)
_cell_length_c                   18.014(7)
_cell_measurement_reflns_used    4192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      1.66
_cell_volume                     2417.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15532
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.6
_refine_diff_density_max         2.428
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1394P)^2^+7.5637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                4192
_reflns_number_total             5567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-240-82.cif
_cod_data_source_block           20160322b_0m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561429