Aqua Coordination to Attenuate the Luminescence Properties of Europium(III)-Phosphine Oxide Porous Coordination Polymers
Katagiri, Kosuke; Matsuo, Naoya; Kawahata, Masatoshi; Masu, Hyuma; Yamaguchi, Kentaro; New J. Chem. 41 (2017) 8305–8311; doi:10.1039/C7NJ00637C

data_7056407
_publ_section_title
;
 Aqua Coordination to Attenuate the Luminescence Properties of
 Europium(III)-Phosphine Oxide Porous Coordination Polymers
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8305
_journal_page_last               8311
_journal_paper_doi               10.1039/C7NJ00637C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C42 H31 Eu N O8 P'
_chemical_formula_weight         860.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.202(7)
_cell_length_b                   15.391(3)
_cell_length_c                   29.655(6)
_cell_measurement_reflns_used    45205
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      35.397
_cell_measurement_theta_min      1.793
_cell_volume                     16523(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  MX225HE
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            45205
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         35.397
_diffrn_reflns_theta_min         1.793
_diffrn_source                   'SPring-8 BL38B1'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         23666
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1712P)^2^+8.3150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17139
_reflns_number_total             23666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00637c2.cif
_cod_data_source_block           Compound_1a
_cod_database_code               7056407
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              20116
_shelx_fab_checksum              2761