Copper chloride complexes with substituted 4'-phenyl-terpyridine ligands: synthesis, characterization, antiproliferative activities and DNA interactions.
Li, Jiahe; Yan, Hao; Wang, Zhiyuan; Liu, Rongping; Luo, Baomei; Yang, Dengfeng; Chen, Hailan; Pan, Lixia; Ma, Zhen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8243–8257; doi:10.1039/d0dt03989f

data_7706670
_publ_section_title
;
 Copper chloride complexes with substituted 4'-phenyl-terpyridine ligands:
 synthesis, characterization, antiproliferative activities and DNA
 interactions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8243
_journal_page_last               8257
_journal_paper_doi               10.1039/d0dt03989f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H14 Cl2 Cu F N3, 0.5(H2 O)'
_chemical_formula_sum            'C21 H15 Cl2 Cu F N3 O0.5'
_chemical_formula_weight         470.80
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-15 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                79.386(3)
_cell_angle_beta                 76.853(3)
_cell_angle_gamma                86.680(3)
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_cell_length_a                   9.9712(4)
_cell_length_b                   11.3078(5)
_cell_length_c                   17.6171(6)
_cell_measurement_reflns_used    10065
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0550
_cell_measurement_theta_min      3.7310
_cell_volume                     1900.94(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL2018 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18750
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
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_diffrn_reflns_theta_max         29.427
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         8814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0433P)^2^+0.3707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7190
_reflns_number_total             8814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03989f2.cif
_cod_data_source_block           D_CCDC2
_cod_depositor_comments
;
Adding full bibliography for 7706668--7706674.cif.

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H30 Cl4 Cu2 F2 N6 O'
_cod_original_formula_weight         941.60
_cod_original_formula_moiety         'C42 H30 Cl4 Cu2 F2 N6 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1900.93(13)
_cod_database_code               7706670
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60988
_shelx_hkl_checksum              10022