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_7700223
_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 H17 Br N2 Ni O3, C2 H6 O'
_chemical_formula_sum            'C20 H23 Br N2 Ni O4'
_chemical_formula_weight         494.02
_chemical_name_systematic
'{4-bromo-2-((E)-(3-((E)-5-methoxy-2-oxidobenzylideneamino)propylimino)methyl)phenolato}nickel(II) ethanol monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 98.9680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5470(11)
_cell_length_b                   9.3472(10)
_cell_length_c                   20.660(2)
_cell_measurement_reflns_used    4058
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.382
_cell_measurement_theta_min      2.397
_cell_volume                     2011.9(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28896
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.955
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker, 1997
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane/ethanol'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0816P)^2^+1.5345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2787
_reflns_number_total             4614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01216h2.cif
_cod_data_source_block           3g
_cod_depositor_comments
'Adding full bibliography for 7700221--7700223.cif.'
_cod_database_code               7700223
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.479
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              35735