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_7716260
_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         'C17 H20 Cu3 N6 O5'
_chemical_formula_sum            'C17 H20 Cu3 N6 O5'
_chemical_formula_weight         579.01
_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     direct
_atom_sites_solution_secondary   difmap
_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                88.919(12)
_cell_angle_beta                 85.325(12)
_cell_angle_gamma                86.622(12)
_cell_formula_units_Z            2
_cell_length_a                   9.001(3)
_cell_length_b                   9.519(4)
_cell_length_c                   11.394(4)
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.27
_cell_volume                     971.2(6)
_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, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w-scan
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7200
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.128
_diffrn_reflns_theta_max         25.128
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 Final HKLF 4 output contains 7200 reflections, Rint = 0.0600
 (3388 reflections with I > 3sig(I), Rint = 0.0435)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0409P)^2^+7.2143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2756
_reflns_number_total             3580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00986j2.cif
_cod_data_source_block           cyclo
_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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7716260--7716264.cif.
;
_cod_original_cell_volume        971.3(6)
_cod_database_code               7716260
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.7454
_shelx_estimated_absorpt_t_min   0.5890
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5015(19)
 0.4985(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C8B-C3A \\sim C8B-C3B \\sim C7B-C1A \\sim C7B-C1B
 with sigma of 0.02
 C4A-C3A \\sim C5A-C4A \\sim C5A-C6A \\sim C6A-C1A \\sim C2-C1A \\sim C1B-C2
\\sim C1B-C6B \\sim C5B-C6B ~
 C5B-C4B \\sim C4B-C3B \\sim C3A-C2 \\sim C3B-C2
 with sigma of 0.02
 C8B-C3B \\sim C8A-C3A
 with sigma of 0.02
 Cu2_$1-O5A \\sim Cu2_$1-O5B
 with sigma of 0.005
 O3A-C7A \\sim O3B-C7B
 with sigma of 0.02
 C7B-C1B \\sim C7A-C1A
 with sigma of 0.02
 O2A-C7A \\sim O2B-C7B
 with sigma of 0.02
 Cu3-O4B_$2 \\sim Cu3-O4A_$2
 with sigma of 0.02
 O4B_$2-C8B_$2 \\sim O5A_$2-C8A_$2
 with sigma of 0.02
 O4A_$2-C8A_$2 \\sim O5B_$2-C8B_$2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C1A) = Uiso(C1B)
Uiso(C6B) = Uiso(C6A)
Uiso(C3A) = Uiso(C3B)
Uiso(C7A) = Uiso(C7B)
Uiso(O2A) = Uiso(O2B)
Uiso(O3B) = Uiso(O3A)
Uiso(O4A) = Uiso(O4B)
5. Rigid body (RIGU) restrains
 C9, C10, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(H2BC)=Sof(H2BD)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(C1B)=Sof(H1B)=
 Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(C8B)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(C1A)=Sof(H1A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=FVAR(1)
7.a Riding coordinates:
 O1(H1)
7.b Ternary CH refined with riding coordinates:
 C1A(H1A), C3A(H3A), C1B(H1B), C3B(H3B)
7.c Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB),
 C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB)
7.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17)
;
_shelx_res_checksum              82195
_shelx_hkl_checksum              541