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_1549197
_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            'C57 H74 N2 O8 Zn'
_chemical_formula_weight         980.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9091(5)
_cell_length_b                   26.4208(8)
_cell_length_c                   28.6342(10)
_cell_measurement_reflns_used    24280
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.96
_cell_volume                     10522.8(6)
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0933
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.698
_exptl_absorpt_coefficient_mu    0.522
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00106(11)
_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   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8126
_reflns_number_total             11469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00757h2.cif
_cod_data_source_block           ip2_1886
_cod_depositor_comments
'Adding full bibliography for 1549196--1549197.cif.'
_cod_database_code               1549197
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.811