Novel {Cu<sub>4</sub>} and {Cu<sub>4</sub>Cd<sub>6</sub>} clusters derived from flexible aminoalcohols: synthesis, characterization, crystal structures, and evaluation of anticancer properties.
Iman, Khushboo; Raza, Md Kausar; Ansari, Mursaleem; Monika, ?; Ansari, Azaj; Ahmad, Musheer; Ahamad, M. Naqi; Qasem, Khalil M. A.; Hussain, Sameer; Akhtar, Muhammad Nadeem; Shahid, M.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11941–11953; doi:10.1039/d1dt00324k

data_7708011
_publ_section_title
;
 Novel {Cu<sub>4</sub>} and {Cu<sub>4</sub>Cd<sub>6</sub>} clusters
 derived from flexible aminoalcohols: synthesis, characterization, crystal
 structures, and evaluation of anticancer properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11941
_journal_page_last               11953
_journal_paper_doi               10.1039/d1dt00324k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C28 H82.5 Cl2 Cu4 N4 O36'
_chemical_formula_weight         1376.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1146(12)
_cell_length_b                   16.1146(12)
_cell_length_c                   44.024(5)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      3.11
_cell_volume                     11432.2(18)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0801
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            88666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Block
_exptl_crystal_F_000             5732
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.754
_exptl_transmission_factor_min   0.590
_refine_diff_density_max         2.461
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         20209
_refine_ls_number_restraints     1049
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+165.0138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15813
_reflns_number_total             20209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00324k2.cif
_cod_data_source_block           K11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7708010--7708011.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H165 Cl4 Cu8 N8 O72'
_cod_original_formula_weight         2753.07
_cod_original_formula_units_Z            4
_cod_original_cell_volume        11432(2)
_cod_database_code               7708011
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              81047
_shelx_hkl_checksum              87008