#------------------------------------------------------------------------------
#$Date: 2017-08-15 07:56:58 +0300 (Tue, 15 Aug 2017) $
#$Revision: 199766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228905.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7228905
loop_
_publ_author_name
'Ptak, Maciej'
'Pasińska, Katarzyna'
'Głuchowski, Paweł'
'Lukowiak, Anna'
'Ciupa, Aneta'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0083P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Yb1 Yb 0.10477(3) 0.22514(6) 0.27064(2) 0.01325(12) Uani 0.8 1 d . . P
Er1 Er 0.10477(3) 0.22514(6) 0.27064(2) 0.01325(12) Uani 0.2 1 d . . P
O1 O 0.0722(7) 0.4486(6) 0.1264(5) 0.0225(11) Uani 1 1 d . . .
O2 O 0.0015(7) 0.6115(6) -0.0558(5) 0.0271(12) Uani 1 1 d . . .
O3 O 0.1406(7) 0.4200(6) 0.4297(5) 0.0305(13) Uani 1 1 d . . .
O4 O 0.0618(7) 0.5833(6) 0.5868(6) 0.0334(14) Uani 1 1 d . . .
O5 O 0.4215(6) 0.2945(6) 0.2287(6) 0.0288(13) Uani 1 1 d . . .
O6 O 0.7562(7) 0.3001(6) 0.2209(6) 0.0357(15) Uani 1 1 d . . .
O7 O 0.3764(7) 0.1254(6) 0.4803(5) 0.0292(12) Uani 1 1 d . . .
O8 O 0.2807(7) -0.0251(6) 0.2944(6) 0.0288(13) Uani 1 1 d . . .
C1 C -0.0242(19) 0.4905(15) 0.0086(16) 0.023(3) Uani 1 1 d . . .
H1 H -0.1278 0.4238 -0.0369 0.027 Uiso 1 1 calc R U .
C2 C 0.0420(14) 0.5036(16) 0.4876(16) 0.069(5) Uani 1 1 d . . .
H2 H -0.0945 0.5063 0.4378 0.083 Uiso 1 1 calc R U .
C3 C 0.5972(10) 0.246(2) 0.2405(8) 0.038(3) Uani 1 1 d . . .
H3 H 0.6115 0.1434 0.2719 0.046 Uiso 1 1 calc R U .
C4 C 0.3841(11) -0.0014(9) 0.4156(9) 0.0294(19) Uani 1 1 d . . .
H4 H 0.4704 -0.0799 0.4602 0.035 Uiso 1 1 calc R U .
C5 C 0.5316(14) 0.6643(10) 0.1349(9) 0.043(2) Uani 1 1 d . . .
H5A H 0.4507 0.6851 0.0408 0.052 Uiso 1 1 calc R U .
H5B H 0.5956 0.5630 0.1333 0.052 Uiso 1 1 calc R U .
C6 C 0.6956(17) 0.7847(11) 0.1722(13) 0.077(4) Uani 1 1 d . . .
H6A H 0.7985 0.7692 0.1165 0.092 Uiso 1 1 calc R U .
H6B H 0.7588 0.7764 0.2709 0.092 Uiso 1 1 calc R U .
H6C H 0.6354 0.8861 0.1534 0.092 Uiso 1 1 calc R U .
N1 N 0.3925(8) 0.6619(7) 0.2377(6) 0.0296(16) Uani 1 1 d . . .
H1A H 0.2917 0.5931 0.2096 0.036 Uiso 1 1 calc R U .
H1B H 0.3378 0.7559 0.2421 0.036 Uiso 1 1 calc R U .
H1C H 0.4645 0.6354 0.3228 0.036 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Yb1 O2 155.91(19) . 2_545
O3 Yb1 O4 89.0(2) . 2_546
O2 Yb1 O4 103.0(2) 2_545 2_546
O3 Yb1 O5 87.51(18) . .
O2 Yb1 O5 94.07(18) 2_545 .
O4 Yb1 O5 144.81(18) 2_546 .
O3 Yb1 O6 83.96(19) . 1_455
O2 Yb1 O6 80.02(19) 2_545 1_455
O4 Yb1 O6 72.19(18) 2_546 1_455
O5 Yb1 O6 141.91(18) . 1_455
O3 Yb1 O1 77.3(2) . .
O2 Yb1 O1 80.7(2) 2_545 .
O4 Yb1 O1 142.64(17) 2_546 .
O5 Yb1 O1 69.99(16) . .
O6 Yb1 O1 71.92(17) 1_455 .
O3 Yb1 O8 127.82(18) . .
O2 Yb1 O8 75.90(18) 2_545 .
O4 Yb1 O8 75.63(19) 2_546 .
O5 Yb1 O8 79.09(17) . .
O6 Yb1 O8 133.82(19) 1_455 .
O1 Yb1 O8 139.44(18) . .
O3 Yb1 O7 75.69(18) . .
O2 Yb1 O7 127.74(18) 2_545 .
O4 Yb1 O7 72.02(17) 2_546 .
O5 Yb1 O7 73.19(16) . .
O6 Yb1 O7 138.81(17) 1_455 .
O1 Yb1 O7 134.72(16) . .
O8 Yb1 O7 52.14(17) . .
C1 O1 Yb1 138.4(8) . .
C1 O2 Er1 140.4(8) . 2
C1 O2 Yb1 140.4(8) . 2
Er1 O2 Yb1 0.0 2 2
C2 O3 Yb1 141.5(6) . .
C2 O4 Yb1 145.6(6) . 2_556
C2 O4 Er1 145.6(6) . 2_556
Yb1 O4 Er1 0.0 2_556 2_556
C3 O5 Yb1 141.5(9) . .
C3 O6 Er1 135.8(8) . 1_655
C3 O6 Yb1 135.8(8) . 1_655
Er1 O6 Yb1 0.0 1_655 1_655
C4 O7 Yb1 89.5(4) . .
C4 O8 Yb1 95.9(5) . .
O1 C1 O2 127.4(13) . .
O4 C2 O3 140.1(10) . .
O6 C3 O5 134.5(16) . .
O8 C4 O7 122.4(7) . .
N1 C5 C6 111.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O3 2.252(5) .
Yb1 O2 2.268(5) 2_545
Yb1 O4 2.286(5) 2_546
Yb1 O5 2.293(4) .
Yb1 O6 2.344(5) 1_455
Yb1 O1 2.357(5) .
Yb1 O8 2.434(5) .
Yb1 O7 2.558(5) .
O1 C1 1.236(16) .
O2 C1 1.242(15) .
O2 Er1 2.268(5) 2
O2 Yb1 2.268(5) 2
O3 C2 1.186(13) .
O4 C2 1.163(13) .
O4 Yb1 2.286(5) 2_556
O4 Er1 2.286(5) 2_556
O5 C3 1.217(9) .
O6 C3 1.201(10) .
O6 Er1 2.344(5) 1_655
O6 Yb1 2.344(5) 1_655
O7 C4 1.263(9) .
O8 C4 1.243(9) .
C5 N1 1.487(10) .
C5 C6 1.488(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.89 1.95 2.838(8) 173.6 .
N1 H1C O7 0.89 1.97 2.849(8) 167.5 2_656
N1 H1B O8 0.89 2.01 2.873(8) 164.7 1_565
