Push-pull unsymmetrical substitution in nickel(ii) complexes with tetradentate N<sub>2</sub>O<sub>2</sub> Schiff base ligands: synthesis, structures and linear-nonlinear optical studies.
Rigamonti, Luca; Forni, Alessandra; Righetto, Stefania; Pasini, Alessandro; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11217–11234; doi:10.1039/c9dt01216h

data_7700221
_publ_section_title
;
 Push-pull unsymmetrical substitution in nickel(ii) complexes with
 tetradentate N<sub>2</sub>O<sub>2</sub> Schiff base ligands: synthesis,
 structures and linear-nonlinear optical studies.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11217
_journal_page_last               11234
_journal_paper_doi               10.1039/c9dt01216h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H18 N2 Ni O3, C H Cl3'
_chemical_formula_sum            'C19 H19 Cl3 N2 Ni O3'
_chemical_formula_weight         488.42
_chemical_name_systematic
{4-methoxy-2-((E)-(3-((E)-2-oxidobenzylideneamino)propylimino)methyl)phenolato}nickel(II)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                100.5860(10)
_cell_angle_beta                 97.6650(10)
_cell_angle_gamma                113.6250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0155(8)
_cell_length_b                   10.1973(8)
_cell_length_c                   11.2392(11)
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      31.761
_cell_measurement_theta_min      2.259
_cell_volume                     1006.09(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP III ( Burnett&Johnson, 1996)'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.569
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker, 1997
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: isopropyl ether/chloroform'
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0553P)^2^+0.3248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5915
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01216h2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7700221--7700223.cif.'
_cod_database_code               7700221
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.444
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              58780