Three Cd(ii) coordination polymers constructed from a series of multidentate ligands derived from cyclotriphosphazene: synthesis, structures and luminescence properties
Chen, Xi; Dong, Hong-Xia; Peng, Hua-Nan; Hong, Li-Ming; Luo, Dan; Zhuang, Gui-Lin; Ye, Qing; CrystEngComm 20 (2018) 3535–; doi:10.1039/C8CE00537K

data_7230653
_publ_section_title
;
 Three Cd(ii) coordination polymers constructed from a series of
 multidentate ligands derived from cyclotriphosphazene: synthesis,
 structures and luminescence properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3535
_journal_paper_doi               10.1039/C8CE00537K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C42 H34 Cd3 N3 O23 P3'
_chemical_formula_weight         1378.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-30 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.501(3)
_cell_length_b                   11.130(2)
_cell_length_c                   34.928(7)
_cell_measurement_reflns_used    12084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.944
_cell_measurement_theta_min      0.933
_cell_volume                     5248.5(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'bleam 17b'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            21438
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    1.378
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.53(4)
_refine_ls_extinction_coef       0.0026(5)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1424P)^2^+4.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                11111
_reflns_number_total             11853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00537k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7230653--7230655.cif.'
_cod_database_code               7230653
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1952