Cu<sub>12</sub>-cluster-based metal-organic framework as a metastable intermediate in the formation of a layered copper phosphonate.
Teng, Qian; Gao, Ran; Bao, Song-Song; Zheng, Li-Min; Chemical communications (Cambridge, England) 60 (2024) 7765–7768; doi:10.1039/d4cc00550c

data_7133249
_publ_section_title
;
 Cu<sub>12</sub>-cluster-based metal-organic framework as a metastable
 intermediate in the formation of a layered copper phosphonate.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7765
_journal_page_last               7768
_journal_paper_doi               10.1039/d4cc00550c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C144 H290 Cu48 N16 O189 P16 S20 [+ 70 H2 O]'
_chemical_formula_sum            'C144 H290 Cu48 N16 O189 P16 S20'
_chemical_formula_weight         9456.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.3485(10)
_cell_length_b                   19.7547(5)
_cell_length_c                   32.5262(9)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.292
_cell_volume                     19180.9(9)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            72284
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.742
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             9460
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1919
_refine_ls_number_reflns         33275
_refine_ls_number_restraints     765
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+70.6630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                29887
_reflns_number_total             33275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00550c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7133249--7133250.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7133249
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.599
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              26393
_shelx_hkl_checksum              67489
_shelx_fab_checksum              66746