Structure and Anticancer Activities of Four Cu(II) Complexes Bearing Tropolone
Mo, Xiyu; Chen, Zilu; Chu, Bo; Liu, Dongcheng; Liang, Yuning; Liang, Fupei; Metallomics  (2019) –; doi:10.1039/C9MT00165D

data_1552444
_publ_section_title
;
 Structure and Anticancer Activities of Four Cu(II) Complexes Bearing
 Tropolone
;
_journal_name_full               Metallomics
_journal_paper_doi               10.1039/C9MT00165D
_journal_year                    2019
_chemical_formula_moiety         'C19 H13 Cl Cu N2 O2, 0.5(H2 O)'
_chemical_formula_sum            'C19 H14 Cl Cu N2 O2.5'
_chemical_formula_weight         409.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-27 deposited with the CCDC.    2019-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                110.896(5)
_cell_angle_beta                 92.600(4)
_cell_angle_gamma                99.526(4)
_cell_formula_units_Z            4
_cell_length_a                   9.1448(4)
_cell_length_b                   13.4418(7)
_cell_length_c                   14.6873(7)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.9150
_cell_measurement_theta_min      4.8560
_cell_volume                     1652.69(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18072
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.540
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.071
_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     460
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0543P)^2^+0.1690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4340
_reflns_number_total             5788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9mt00165d2.cif
_cod_data_source_block           mxy-xy129lanaaaa
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H28 Cl2 Cu2 N4 O5'
_cod_original_formula_weight         818.62
_cod_original_formula_moiety         '2(C19 H13 Cl Cu N2 O2), H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               1552444
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              98330