Accessing bimetallic complexes through a variable bridging ligand strategy.
Liyanage, Hansani T Lekam Wasam; Smith, Mark D.; Wheeler, Kraig A.; Semeniuc, Radu F.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1063–1078; doi:10.1039/d4dt02903h

data_7717575
_publ_section_title
;
 Accessing bimetallic complexes through a variable bridging ligand
 strategy.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1063
_journal_page_last               1078
_journal_paper_doi               10.1039/d4dt02903h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C19 H16 Cu N7 O, Cl O4'
_chemical_formula_sum            'C19 H16 Cl Cu N7 O5'
_chemical_formula_weight         521.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.213(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.990(3)
_cell_length_b                   8.1215(8)
_cell_length_c                   17.9630(16)
_cell_measurement_reflns_used    9315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.266
_cell_measurement_theta_min      3.040
_cell_volume                     4241.2(7)
_computing_cell_refinement       'SAINT+ V8.40B (Bruker AXS Inc., 2020)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ve8.40B (Bruker-AXS, 2020)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2019/1)'
_computing_structure_solution    'XT (Sheldrick, 2018/2)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX II CCD'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'focusing mirror'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+12.2612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3683
_reflns_number_total             3891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02903h2.cif
_cod_data_source_block           16rfs10
_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 7717572--7717578.cif.
;
_cod_database_code               7717575
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-O3 \\sim O2-O4 \\sim O2-O5
 with sigma of 0.02
 Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4 \\sim Cl1-O5 \\sim Cl1-O3A \\sim Cl1-O4A
\\sim Cl1-O5A
 with sigma of 0.005
 O3-O4 \\sim O3-O5 \\sim O4-O5 \\sim O3A-O4A \\sim O3A-O5A \\sim O4A-O5A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
Uanis(O5) = Uanis(O5A)
4. Rigid body (RIGU) restrains
 O3, O3A, O5, O5A, O4, O4A, Cl1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O3A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C12(H12)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              73622
_shelx_hkl_checksum              77124
_olex2_submission_special_instructions 'No special instructions were received'