Tetranuclear [Cu<sub>3</sub>Ln] complexes derived from a tetraketone-type ligand.
Shiga, Takuya; Miyamoto, Haruka; Okamoto, Yukiko; Oshio, Hiroki; Mihara, Nozomi; Nihei, Masayuki; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d2dt03892g

data_7712295
_publ_section_title
;
 Tetranuclear [Cu<sub>3</sub>Ln] complexes derived from a tetraketone-type
 ligand.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03892g
_journal_year                    2023
_chemical_formula_moiety         'C27 H36 Cu3 Gd N2 O21, N O3, 2(C H4 O)'
_chemical_formula_sum            'C29 H44 Cu3 Gd N3 O26'
_chemical_formula_weight         1198.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9376(8)
_cell_length_b                   27.147(2)
_cell_length_c                   17.9174(16)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.34
_cell_volume                     4230.8(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24193
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.388
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4449
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.365
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9682
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0001P)^2^+47.4304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9322
_reflns_number_total             9682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03892g2.cif
_cod_data_source_block           Comp1_Cu3Gd-L1
_cod_depositor_comments
;
The following automatic conversions were performed:

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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4230.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712295
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.745
_shelx_res_checksum              31313
_shelx_hkl_checksum              2250