Construction of coordination polymers based on a rigid tripodal nitrogen-containing heterotopic ligand that designed by mixed-donors strategy
Feng, Ying; Cai, Song-Liang; Gao, Yong; Zheng, Sheng-Run; Journal of Solid State Chemistry 265 (2018) 64–71; doi:10.1016/j.jssc.2018.05.031

data_1560994
_publ_section_title
;
 Construction of coordination polymers based on a rigid tripodal
 nitrogen-containing heterotopic ligand that designed by mixed-donors
 strategy
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              64
_journal_page_last               71
_journal_paper_doi               10.1016/j.jssc.2018.05.031
_journal_volume                  265
_journal_year                    2018
_chemical_formula_sum            'C26 H18 N16 Zn'
_chemical_formula_weight         619.93
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0295(13)
_cell_length_b                   17.0295(13)
_cell_length_c                   17.0295(13)
_cell_measurement_reflns_used    388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.50
_cell_measurement_theta_min      2.39
_cell_volume                     4938.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2407
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11557
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.959
_diffrn_reflns_theta_min         2.392
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
G. M. Sheldrick, SADABS, Program for Empirical Absorption Correction of Area 
Detector Data; University of G?ttingen: G?ttingen, Germany, 1996.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.900
_exptl_transmission_factor_min   0.860
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+42.7596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                392
_reflns_number_total             816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-265-64.cif
_cod_data_source_block           ZnTIPT
_cod_original_cell_volume        4938.6(11)
_cod_database_code               1560994
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              71740
_shelx_hkl_checksum              80040