A bis(1H-pyridin-2-one)salen Eu(iii) complex for vapoluminescence sensing
Shu, Yu-Bo; Liu, Wei-Sheng; Inorganic Chemistry Frontiers 2 (2015) 927–; doi:10.1039/C5QI00134J

data_4348969
_publ_section_title
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 A bis(1H-pyridin-2-one)salen Eu(iii) complex for vapoluminescence sensing
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_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              927
_journal_paper_doi               10.1039/C5QI00134J
_journal_volume                  2
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H28 Eu N8 O4, 3(Cl), H2 O, O'
_chemical_formula_sum            'C28 H30 Cl3 Eu N8 O6'
_chemical_formula_weight         832.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-23
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.572(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4368(13)
_cell_length_b                   18.1268(7)
_cell_length_c                   13.4833(8)
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      71.3430
_cell_measurement_theta_min      4.3250
_cell_volume                     3281.4(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10667
_diffrn_reflns_theta_full        71.46
_diffrn_reflns_theta_max         71.46
_diffrn_reflns_theta_min         4.10
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.391
_exptl_absorpt_correction_T_max  0.140
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1664.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6399
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0566P)^2^+36.6619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                4301
_reflns_number_total             6399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00134j2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4348969
_olex2_refinement_description
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1. Others
 Fixed Uiso: H2(0.056) H7(0.057) H11(0.046) H7A(0.049) H14(0.043) H5(0.047)
 H34(0.053) H35(0.05) H41(0.051) H44(0.051) H49A(0.059) H49B(0.059) H8(0.051)
 H16(0.06) H3(0.052) H32(0.058) H4(0.064) H5A(0.059) H5B(0.059) H8A(0.055)
 H8B(0.055) H17(0.046) H25A(0.06) H25B(0.06) H6(0.069) H9(0.066) H15(0.08)
 H24(0.074) H5C(0.106) H5D(0.106)
 Fixed X: H2(0.2317) H7(-0.1798) H11(-0.0739) H7A(-0.1676) H14(0.2108)
 H5(0.1931) H34(0.2421) H35(-0.1288) H41(0.2263) H44(-0.1961) H49A(0.1664)
 H49B(0.162) H8(0.1448) H16(0.1236) H3(0.0793) H32(0.0704) H4(0.0894) H5A(-
 0.0085) H5B(0.0162) H8A(0.0505) H8B(0.0965) H17(-0.1072) H25A(-0.0726) H25B(-
 0.1057) H6(-0.0736) H9(-0.1283) H15(-0.1436) H24(-0.1094) H5C(0.2508)
 H5D(0.1659)
 Fixed Y: H2(0.4452) H7(0.0848) H11(0.0424) H7A(0.277) H14(0.1495) H5(0.4331)
 H34(0.342) H35(0.032) H41(0.2265) H44(0.2094) H49A(0.084) H49B(0.064)
 H8(0.122) H16(0.1215) H3(0.401) H32(0.3368) H4(0.2309) H5A(0.0866) H5B(0.0257)
 H8A(0.4727) H8B(0.4486) H17(0.4568) H25A(0.4852) H25B(0.4226) H6(0.2101)
 H9(0.4534) H15(0.3921) H24(0.2679) H5C(0.0475) H5D(0.0039)
 Fixed Z: H2(0.6852) H7(-0.2851) H11(0.0934) H7A(-0.1551) H14(0.5477)
 H5(0.5024) H34(0.7902) H35(-0.1109) H41(0.7029) H44(-0.3025) H49A(0.3188)
 H49B(0.4298) H8(0.0313) H16(-0.1455) H3(-0.0024) H32(-0.1587) H4(-0.2432)
 H5A(0.3351) H5B(0.2698) H8A(0.0995) H8B(0.2279) H17(0.2768) H25A(0.1533)
 H25B(0.0608) H6(0.4853) H9(0.4385) H15(0.5799) H24(0.6046) H5C(0.1526)
 H5D(0.1086)
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_olex2_submission_special_instructions 'No special instructions were received'