Bipyridine-functionalized Cd(ii) coordination frameworks based on robust cyclophosphazenes: structural engineering toward enhanced photocatalytic activity
Özcan, Elif; Zorlu, Yunus; CrystEngComm 27 (2025) 6913–6925; doi:10.1039/D5CE00433K

data_1575751
_publ_section_title
;
 Bipyridine-functionalized Cd(ii) coordination frameworks based on robust
 cyclophosphazenes: structural engineering toward enhanced photocatalytic
 activity
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6913
_journal_page_last               6925
_journal_paper_doi               10.1039/D5CE00433K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C68 H50 Cd2 N7 O17 P3, 3[C3H7NO]'
_chemical_formula_sum            'C77 H71 Cd2 N10 O20 P3'
_chemical_formula_weight         1774.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-09 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.499(11)
_cell_angle_beta                 78.521(12)
_cell_angle_gamma                84.495(13)
_cell_formula_units_Z            2
_cell_length_a                   12.229(8)
_cell_length_b                   17.228(11)
_cell_length_c                   19.403(12)
_cell_measurement_reflns_used    3790
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      2.19
_cell_volume                     3874(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 v2019.1-0 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2196
_diffrn_reflns_av_unetI/netI     0.1723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.499
_diffrn_reflns_theta_max         18.499
_diffrn_reflns_theta_min         1.439
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.5715
_exptl_absorpt_correction_T_min  0.4072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0989 after correction.
The Ratio of minimum to maximum transmission is 0.7125.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     404
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3310
_reflns_number_total             5764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00433k2.cif
_cod_data_source_block           h4l2_cd_22bpy
_cod_depositor_comments
'Adding full bibliography for 1575749--1575751.cif.'
_cod_database_code               1575751
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Restrained distances
 O14-C44 = O13-C44
 1.25 with sigma of 0.01
 O14-O13
 2.2 with sigma of 0.01
 C35-C34
 1.44 with sigma of 0.02
 C44-C42
 1.4 with sigma of 0.01
 C51-C48
 1.4 with sigma of 0.01
 C42-O14
 2.4 with sigma of 0.01
 C42-O13
 2.4 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O1 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Rigid body (RIGU) restrains
 C63, C62, C61, C60, C59, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C38, C43, C42, C41, C40, C44, O13, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, C19, C18, C17, C16, C15, C14, C13, C12, C11, C10, C1, C2, C3, C4, C5, C6,
  C7, C9, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C37, C36, C34, C33, C32, C35, O15, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, O10, O9, C48, C49, C50, C45, C46, C47, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Rotating group:
 O11(H11A,H11B), O12(H12A,H12B), O17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C43(H43), C46(H46), C47(H47), C49(H49), C50(H50),
  C53(H53), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C65(H65), C66(H66), C67(H67), C68(H68)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              186
_shelx_fab_checksum              59358
_olex2_submission_special_instructions 'No special instructions were received'