Copper(ii) hydrazone complexes with different nuclearities and geometries: synthetic methods and ligand substituent effects
Vrdoljak, Višnja; Pavlović, Gordana; Maltar-Strmečki, Nadica; Cindrić, Marina; New J. Chem. 40 (2016) 9263–; doi:10.1039/C6NJ01036A

data_7055779
_publ_section_title
;
 Copper(ii) hydrazone complexes with different nuclearities and
 geometries: synthetic methods and ligand substituent effects
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9263
_journal_paper_doi               10.1039/C6NJ01036A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C65.6 H56 Cu4 N8 O19'
_chemical_formula_weight         1514.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.863(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0398(18)
_cell_length_b                   25.7429(9)
_cell_length_c                   24.4687(15)
_cell_measurement_reflns_used    20583
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      4.0397
_cell_volume                     14041(2)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_computing_molecular_graphics    'MERCURY 3.6. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60459
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         4.235
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96750
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             6189
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         15254
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0967P)^2^+61.4174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12109
_reflns_number_total             15254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01036a2.cif
_cod_data_source_block           2EtOH_cubane_revised
_cod_depositor_comments
'Adding full bibliography for 7055776--7055782.cif.'
_cod_original_formula_sum        'C65.60 H56 Cu4 N8 O19'
_cod_database_code               7055779
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44. 
Empirical absorption correction using spherical 
harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              67454