Assembly, structures and properties of polyoxometalate-based supramolecular complexes involving in situ transformation of single-branch N-donor cyano ligands
Wang, Xiang; Li, Yunhui; Zhang, Tong; Ma, Sijia; Wang, Xiuli; CrystEngComm 23 (2021) 3477–3487; doi:10.1039/D1CE00298H

data_7242635
_publ_section_title
;
 Assembly, structures and properties of polyoxometalate-based
 supramolecular complexes involving in situ transformation of
 single-branch N-donor cyano ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3477
_journal_page_last               3487
_journal_paper_doi               10.1039/D1CE00298H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C48 H42 Cu2 Mo12 N9 O48 P'
_chemical_formula_sum            'C48 H42 Cu2 Mo12 N9 O48 P'
_chemical_formula_weight         2822.23
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                86.945(5)
_cell_angle_beta                 86.378(5)
_cell_angle_gamma                76.760(5)
_cell_formula_units_Z            2
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_cell_length_b                   16.560(5)
_cell_length_c                   17.567(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.416
_cell_measurement_theta_min      1.589
_cell_volume                     3724(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         1.589
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.532
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         18733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0562P)^2^+11.1359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13177
_reflns_number_total             18733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00298h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7242631--7242636.cif.'
_cod_database_code               7242635
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50899
_shelx_hkl_checksum              91330