Effect of N-salicylidene hydrazide protonation on the solid state structural diversity of its Cu(ii), Ni(ii) and Zn(ii) complexes
Lago, Ana Belén; Pino-Cuevas, Arantxa; Carballo, Rosa; Vázquez-López, Ezequiel M.; CrystEngComm 23 (2021) 153–162; doi:10.1039/D0CE01204A

data_7241474
_publ_section_title
;
 Effect of N-salicylidene hydrazide protonation on the solid state
 structural diversity of its Cu(ii), Ni(ii) and Zn(ii) complexes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              153
_journal_page_last               162
_journal_paper_doi               10.1039/D0CE01204A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C15 H25 N3 Ni O8'
_chemical_formula_weight         434.09
_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-2013
_audit_update_record
;
2018-07-27 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.386(7)
_cell_angle_beta                 91.631(8)
_cell_angle_gamma                92.042(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4517(14)
_cell_length_b                   10.1415(14)
_cell_length_c                   10.5338(15)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.07
_cell_measurement_theta_min      4.40
_cell_volume                     962.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15387
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         4.402
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2245
_reflns_number_total             3362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01204a2.cif
_cod_data_source_block           Ni2
_cod_depositor_comments
'Adding full bibliography for 7241471--7241476.cif.'
_cod_database_code               7241474
_shelxl_version_number           2013-4
_shelx_res_checksum              23270