Photoluminescence properties of tetrahedral zinc(ii) complexes supported by calix[4]arene-based salicylaldiminato ligands.
Ullmann, Steve; Schnorr, René; Laube, Christian; Abel, Bernd; Kersting, Berthold; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5801–5811; doi:10.1039/c8dt00757h

data_1549196
_publ_section_title
;
 Photoluminescence properties of tetrahedral zinc(ii) complexes supported
 by calix[4]arene-based salicylaldiminato ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5801
_journal_page_last               5811
_journal_paper_doi               10.1039/c8dt00757h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C46 H42 N2 O6'
_chemical_formula_weight         718.81
_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   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2018-02-20 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                62.73(3)
_cell_angle_beta                 78.35(3)
_cell_angle_gamma                79.95(3)
_cell_formula_units_Z            2
_cell_length_a                   9.825(2)
_cell_length_b                   14.738(3)
_cell_length_c                   15.021(3)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     1885.1(8)
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS-2'
_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  0.1064
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15631
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.561
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_process_details
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0632
_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^)+(0.1192P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5959
_reflns_number_total             8091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00757h2.cif
_cod_data_source_block           ip2_1592
_cod_depositor_comments
'Adding full bibliography for 1549196--1549197.cif.'
_cod_original_cell_volume        1885.2(8)
_cod_database_code               1549196
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.982