Construction of six new luminescent Ln(iii)‒Zn(ii) heterometallic coordination polymers based on heterometallic secondary building units
Zheng, Sheng-Run; Tan, Jing-Bo; Cai, Song-Liang; Fan, Jun; Zhang, Wei-Guang; CrystEngComm 18 (2016) 8672–; doi:10.1039/C6CE01184E

data_7226771
_publ_section_title
;
 Construction of six new luminescent Ln(iii)--Zn(ii) heterometallic
 coordination polymers based on heterometallic secondary building units
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8672
_journal_paper_doi               10.1039/C6CE01184E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C22 H12 N3 O15 Tb Zn'
_chemical_formula_weight         782.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.730(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.589(3)
_cell_length_b                   17.792(5)
_cell_length_c                   16.441(5)
_cell_measurement_reflns_used    834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.64
_cell_volume                     3191.0(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0705
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         3.472
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+21.2073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3512
_reflns_number_total             5756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01184e2.cif
_cod_data_source_block           6TbZn
_cod_depositor_comments
'Adding full bibliography for 7226766--7226771.cif.'
_cod_original_cell_volume        3191.1(16)
_cod_database_code               7226771
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.445
_shelx_estimated_absorpt_t_max   0.677
_shelx_res_checksum              53125