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_7230655
_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_moiety         'C84 H64 Cd4 N6 O44 P6'
_chemical_formula_sum            'C84 H64 Cd4 N6 O44 P6'
_chemical_formula_weight         2496.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-07-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-07-30 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                77.744(3)
_cell_angle_beta                 80.417(2)
_cell_angle_gamma                89.739(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0264(4)
_cell_length_b                   14.5761(4)
_cell_length_c                   23.3971(7)
_cell_measurement_reflns_used    12239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7670
_cell_measurement_theta_min      2.8990
_cell_volume                     4606.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -74.00  34.00   1.00   35.00    --   30.00  54.00  30.00  108
  2  \w     82.00 109.00   1.00   35.00    --   30.00  54.00  30.00   27
  3  \w    -73.00  33.00   1.00   35.00    --   30.00  54.00 -90.00  106
  4  \w    -73.00  33.00   1.00   35.00    --   30.00  54.00 150.00  106
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088110000
_diffrn_orient_matrix_UB_12      0.0366163000
_diffrn_orient_matrix_UB_13      -0.0236505000
_diffrn_orient_matrix_UB_21      0.0385562000
_diffrn_orient_matrix_UB_22      -0.0151277000
_diffrn_orient_matrix_UB_23      -0.0192069000
_diffrn_orient_matrix_UB_31      -0.0326889000
_diffrn_orient_matrix_UB_32      -0.0302102000
_diffrn_orient_matrix_UB_33      -0.0079114000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             2506
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         18054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+10.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13957
_reflns_number_total             18054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00537k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7230653--7230655.cif.'
_cod_database_code               7230655
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7W(H7WA,H7WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB), O2W(H2WA,
 H2WB), O6W(H6WA,H6WB), O4W(H4WA,H4WB), O8W(H8WA,H8WB)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C73(H73), C31(H31), C59(H59), C28(H28), C24(H24), C10(H10),
 C80(H80), C3(H3), C56(H56), C26(H26), C35(H35), C21(H21), C42(H42), C66(H66),
 C33(H33), C40(H40), C34(H34), C84(H84), C68(H68), C82(H82), C25(H25), C77(H77),
  C70(H70), C38(H38), C61(H61), C76(H76), C52(H52), C83(H83), C19(H19),
 C63(H63), C39(H39), C14(H14), C75(H75), C5(H5), C7(H7), C69(H69), C17(H17),
 C45(H45), C54(H54), C12(H12), C47(H47), C53(H53), C62(H62), C18(H18), C6(H6),
 C13(H13), C46(H46)
;
_shelx_res_checksum              6777
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.888