Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation
Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP04005A

data_7228905
_publ_section_title
;
 Structural, optical and phonon properties of formate-based MOF phosphors
 with ethylammonium cation
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP04005A
_journal_year                    2017
_chemical_formula_moiety         'C4 H4 Er0.20 O8 Yb0.80, C2 H8 N'
_chemical_formula_sum            'C6 H12 Er0.2 N O8 Yb0.8'
_chemical_formula_weight         398.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.610(3)
_cell_length_b                   8.599(3)
_cell_length_c                   9.656(3)
_cell_measurement_reflns_used    7609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2760
_cell_measurement_theta_min      3.1510
_cell_volume                     536.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10708
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'four-circle diffractometer'
_exptl_absorpt_coefficient_mu    8.637
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       block
_exptl_crystal_F_000             377.2
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.073(10)
_refine_ls_extinction_coef       0.0129(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0083P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1973
_reflns_number_total             2098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp04005a2.cif
_cod_data_source_block           EtAYbEr_293K
_cod_original_formula_sum        'C6 H12 Er0.20 N O8 Yb0.80'
_cod_database_code               7228905
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71949