Synthesis, structure and spectral properties of O,N,N coordinating ligands and their neutral Zn(ii) complexes: a combined experimental and theoretical study.
Hens, Amar; Mondal, Pallab; Rajak, Kajal Krishna; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14905–14915; doi:10.1039/c3dt51571k

data_7023605
_publ_section_title
;
 Synthesis, structure and spectral properties of O,N,N coordinating
 ligands and their neutral Zn(ii) complexes: a combined experimental and
 theoretical study.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14905
_journal_page_last               14915
_journal_paper_doi               10.1039/c3dt51571k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C37 H31 N4 O3 Zn'
_chemical_formula_weight         645.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                85.883(5)
_cell_angle_beta                 62.824(5)
_cell_angle_gamma                87.652(5)
_cell_formula_units_Z            2
_cell_length_a                   11.806(5)
_cell_length_b                   12.117(5)
_cell_length_c                   12.312(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      1.69
_cell_volume                     1562.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26730
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABAS,SHELDRICK-1997)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallopied
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.0219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                5042
_reflns_number_total             7281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51571k.txt
_cod_data_source_block           4.CH3OH
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023605