Synthesis, structure, and heterogeneous Fenton reaction of new Cu(ii)-based discrete Cu2Lx coordination complexes
Wang, Qi-Bao; Jing, Zi-Yan; Hu, Xiang-Ming; Lu, Wen-Xin; Wang, Peng; CrystEngComm 23 (2021) 216–220; doi:10.1039/D0CE01363C

data_7241499
_publ_section_title
;
 Synthesis, structure, and heterogeneous Fenton reaction of new
 Cu(ii)-based discrete Cu2Lx coordination complexes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              216
_journal_page_last               220
_journal_paper_doi               10.1039/D0CE01363C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C43.5 H34 Cl4 Cu N6 O8.5'
_chemical_formula_weight         982.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                89.384(6)
_cell_angle_beta                 86.725(5)
_cell_angle_gamma                64.779(5)
_cell_formula_units_Z            2
_cell_length_a                   12.279(4)
_cell_length_b                   13.059(5)
_cell_length_c                   16.422(6)
_cell_measurement_reflns_used    779
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.615
_cell_measurement_theta_min      3.0035
_cell_volume                     2378.1(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12510
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                4395
_reflns_number_total             8687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01363c2.cif
_cod_data_source_block           120914bm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241499--7241501.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H34 Cl4 Cu N6 O8.50'
_cod_database_code               7241499