Chemical transformation of a luminescent two-dimensional Eu(iii) coordination polymer in the aqueous phase
da Silva, Caroline Moraes; Ellena, Javier; Frem, Regina Célia Galvão; New Journal of Chemistry 44 (2020) 10146–10152; doi:10.1039/C9NJ06075H

data_7059482
_publ_section_title
;
 Chemical transformation of a luminescent two-dimensional Eu(iii)
 coordination polymer in the aqueous phase
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10146
_journal_page_last               10152
_journal_paper_doi               10.1039/C9NJ06075H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C14 H7 Eu N2 O8'
_chemical_formula_sum            'C14 H7 Eu N2 O8'
_chemical_formula_weight         483.18
_chemical_name_systematic        CMS31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.388(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2655(3)
_cell_length_b                   8.3615(2)
_cell_length_c                   13.5192(3)
_cell_measurement_reflns_used    11764
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8520
_cell_measurement_theta_min      2.8470
_cell_volume                     1354.22(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00 118.00   1.00    1.98    --   27.63  54.00-120.00  187
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0524568000
_diffrn_orient_matrix_UB_12      0.0204177000
_diffrn_orient_matrix_UB_13      -0.0309970000
_diffrn_orient_matrix_UB_21      0.0171929000
_diffrn_orient_matrix_UB_22      0.0810032000
_diffrn_orient_matrix_UB_23      -0.0002030000
_diffrn_orient_matrix_UB_31      0.0214732000
_diffrn_orient_matrix_UB_32      -0.0148599000
_diffrn_orient_matrix_UB_33      -0.0438259000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24878
_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         25.500
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0293P)^2^+8.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             2518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06075h13.cif
_cod_data_source_block           cms31
_cod_depositor_comments
;Adding full bibliography for 7059482.cif.

 Adding full bibliography for 7059482.cif.
;
_cod_database_code               7059482
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C14 H6 O6 N2 Eu1'
_reflns_odcompleteness_completeness 77.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C007(H007), C015(H015), C018(H018), C028(H028)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13442
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.929