Utilization of a trinuclear Cu-pyrazolate inorganic motif to build multifunctional MOFs.
Saha, Sayan; Akhtar, Sohel; Pramanik, Subhendu; Bala, Sukhen; Mondal, Raju; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11021–11037; doi:10.1039/d4dt00986j

data_7716262
_publ_section_title
;
 Utilization of a trinuclear Cu-pyrazolate inorganic motif to build
 multifunctional MOFs.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11021
_journal_page_last               11037
_journal_paper_doi               10.1039/d4dt00986j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H21 Cu3 F6 N7 O5.5, 0.45(C2 H4 O2)'
_chemical_formula_sum            'C28.9 H22.8 Cu3 F6 N7 O6.4'
_chemical_formula_weight         875.16
_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             2019-06-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                114.378(4)
_cell_angle_beta                 92.674(4)
_cell_angle_gamma                107.127(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4907(10)
_cell_length_b                   13.7197(14)
_cell_length_c                   16.1356(17)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.29
_cell_volume                     1794.4(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.289
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
; SADABS-2016/2 (Bruker, 2016) was used for absorption correction. wR2(int) 
  was 0.0892 before and 0.0701 after correction. The Ratio of minimum to maximum 
  transmission is 0.8146. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       wedge
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0486
_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^)+6.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4811
_reflns_number_total             6317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00986j2.cif
_cod_data_source_block           19rmd001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716260--7716264.cif.
;
_cod_original_formula_sum        'C28.90 H22.80 Cu3 F6 N7 O6.40'
_cod_database_code               7716262
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{N7, O8}
3. Restrained distances
 O1-H1
 0.85 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(O8)
5. Rigid body (RIGU) restrains
 N7, N8, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N7(0.5) N8(0.5) H8A(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5)
 C32(0.5) H32(0.5) O8(0.25) O9(0.25) H9A(0.25) C33(0.25) C34(0.25) H34A(0.25)
 H34B(0.25) H34C(0.25) O6(0.45) O7(0.45) H7A(0.45) C27(0.45) C29(0.45)
 H29A(0.45) H29B(0.45) H29C(0.45)
7.a Riding coordinates:
 O9(H9A), O7(H7A)
7.b Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C29(H29A,H29B,H29C)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26),
  N8(H8A), C30(H30), C31(H31), C32(H32)
;
_shelx_res_checksum              38422
_shelx_hkl_checksum              91618
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'