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_7055777
_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            'C19 H15 Cu N3 O3'
_chemical_formula_weight         396.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.0051(15)
_cell_length_b                   12.0227(3)
_cell_length_c                   7.3639(18)
_cell_measurement_reflns_used    3293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.5197
_cell_measurement_theta_min      4.6501
_cell_volume                     3364.7(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.20.
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.20.
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.20.
;
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4401
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_min         4.654
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.431
_reflns_Friedel_fraction_full    0.516
_reflns_Friedel_fraction_max     0.513
_reflns_number_gt                2328
_reflns_number_total             2401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01036a2.cif
_cod_data_source_block           1py_new
_cod_depositor_comments
'Adding full bibliography for 7055776--7055782.cif.'
_cod_database_code               7055777
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80337