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_7133250
_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
'2(C9 H16 Cu2 N O9 P S), 2(C0.50 H2 O0.50), H2 O'
_chemical_formula_sum            'C9.5 H19 Cu2 N O10 P S'
_chemical_formula_weight         497.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0932(3)
_cell_length_b                   7.3733(4)
_cell_length_c                   31.2935(15)
_cell_measurement_reflns_used    8849
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      5.838
_cell_volume                     1636.66(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    2.876
_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    2.018
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0276P)^2^+1.2269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2750
_reflns_number_total             2888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00550c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7133249--7133250.cif.'
_cod_original_formula_sum        'C9.50 H19 Cu2 N O10 P S'
_cod_database_code               7133250
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              17692
_shelx_hkl_checksum              21270