#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:20:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230228.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_7230228
loop_
_publ_author_name
'An, Yan-Yan'
'Lu, Li-Ping'
'Feng, Si-Si'
'Zhu, Miao-Li'
_publ_section_title
;
 Efficient pure white light emission based on a three-component
 La:Eu,Tb-doped luminescent lanthanide metal--organic framework
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2043
_journal_paper_doi               10.1039/C8CE00008E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'[Sm(C16H9O7)(C3H7ON)(H2O)0.5(CHOOH)0.5]??1.25H2O'
_chemical_formula_sum            'C19.5 H20.5 N O10.75 Sm'
_chemical_formula_weight         591.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.044(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.754(4)
_cell_length_b                   14.412(2)
_cell_length_c                   13.787(2)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.83
_cell_volume                     5670.2(14)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.566
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5767
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0498P)²+96.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4449
_reflns_number_total             5767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00008e2.cif
_cod_data_source_block           4R-Sm-RT2
_cod_depositor_comments
'Adding full bibliography for 7230226--7230238.cif.'
_cod_original_cell_volume        5670.3(15)
_cod_original_formula_sum        'C19.50 H20.50 N O10.75 Sm'
_cod_database_code               7230228
_shelx_shelxl_version_number     2016/6
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.31727(2) 0.20916(2) 0.53667(3) 0.02338(13) Uani 1 1 d . . . . .
O1 O 0.30328(18) 0.2784(4) 0.3776(4) 0.0337(12) Uani 1 1 d . . . . .
O2 O 0.23412(18) 0.3502(4) 0.3513(4) 0.0401(14) Uani 1 1 d . . . . .
O3 O 0.20688(18) 0.5739(4) 0.0691(4) 0.0382(13) Uani 1 1 d . . . . .
O4 O 0.26778(18) 0.6607(3) 0.0515(4) 0.0301(12) Uani 1 1 d . . . . .
O5 O 0.4227(2) 0.3591(4) 0.1512(5) 0.0593(19) Uani 1 1 d . U . . .
O6 O 0.6082(2) 0.1797(4) 0.0288(5) 0.0481(16) Uani 1 1 d . . . . .
O7 O 0.6177(2) 0.3224(4) -0.0181(5) 0.0492(17) Uani 1 1 d . . . . .
C1 C 0.2939(3) 0.3991(5) 0.2604(5) 0.0281(16) Uani 1 1 d . . . . .
C2 C 0.2647(3) 0.4611(5) 0.2073(6) 0.0288(16) Uani 1 1 d . . . . .
H2 H 0.233197 0.463250 0.215952 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2818(3) 0.5207(5) 0.1406(6) 0.0293(16) Uani 1 1 d . . . . .
C4 C 0.3283(3) 0.5169(5) 0.1274(6) 0.0317(17) Uani 1 1 d . . . . .
H4 H 0.339797 0.556813 0.082951 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3587(3) 0.4536(5) 0.1798(6) 0.0327(18) Uani 1 1 d . . . . .
C6 C 0.3410(3) 0.3959(5) 0.2461(6) 0.0328(18) Uani 1 1 d . . . . .
H6 H 0.360807 0.354081 0.281948 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2758(3) 0.3369(5) 0.3360(5) 0.0296(16) Uani 1 1 d . . . . .
C8 C 0.2499(3) 0.5894(5) 0.0848(5) 0.0289(17) Uani 1 1 d . . . . .
C9 C 0.4095(3) 0.4520(6) 0.1636(7) 0.043(2) Uani 1 1 d . . . . .
H9A H 0.413987 0.487846 0.105931 0.051 Uiso 1 1 calc R U . . .
H9B H 0.428641 0.478967 0.219292 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4659(3) 0.3422(6) 0.1229(7) 0.048(2) Uani 1 1 d . U . . .
C11 C 0.4776(4) 0.2496(8) 0.1193(9) 0.067(3) Uani 1 1 d . U . . .
H11 H 0.457744 0.204328 0.139112 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5200(4) 0.2249(8) 0.0852(9) 0.064(3) Uani 1 1 d . U . . .
H12 H 0.527388 0.162435 0.080045 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5506(3) 0.2905(6) 0.0595(7) 0.0397(19) Uani 1 1 d . . . . .
C14 C 0.5384(3) 0.3828(6) 0.0677(7) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.558652 0.428444 0.050136 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4973(3) 0.4087(6) 0.1012(7) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.490632 0.471170 0.109256 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5949(3) 0.2635(6) 0.0202(6) 0.0350(18) Uani 1 1 d . . . . .
O8 O 0.3554(3) 0.0770(5) 0.6232(6) 0.073(2) Uani 1 1 d D U . . .
C17 C 0.3413(6) -0.0028(8) 0.6317(12) 0.102(5) Uani 1 1 d D U . . .
H17 H 0.316385 -0.022421 0.587042 0.122 Uiso 1 1 calc R U . . .
N1 N 0.3584(6) -0.0622(10) 0.6979(12) 0.126(5) Uani 1 1 d D U . . .
C18 C 0.3399(8) -0.1538(12) 0.7040(16) 0.178(9) Uani 1 1 d D U . . .
H18A H 0.357257 -0.186299 0.757499 0.268 Uiso 1 1 calc R U . . .
H18B H 0.307534 -0.150234 0.714526 0.268 Uiso 1 1 calc R U . . .
H18C H 0.342432 -0.186461 0.644221 0.268 Uiso 1 1 calc R U . . .
C19 C 0.3989(12) -0.047(3) 0.775(3) 0.36(2) Uani 1 1 d D U . . .
H19A H 0.404211 -0.101569 0.814301 0.536 Uiso 1 1 calc R U . . .
H19B H 0.426454 -0.032898 0.744780 0.536 Uiso 1 1 calc R U . . .
H19C H 0.392132 0.004456 0.815735 0.536 Uiso 1 1 calc R U . . .
O9 O 0.3473(3) 0.2664(6) 0.7009(5) 0.078(3) Uani 0.5 1 d D . P A 1
C20 C 0.3387(9) 0.2426(18) 0.7836(10) 0.083(7) Uani 0.5 1 d D U P A 1
H20 H 0.327998 0.182148 0.788793 0.099 Uiso 0.5 1 calc R U P A 1
O10 O 0.3426(10) 0.2896(18) 0.8609(16) 0.135(8) Uani 0.5 1 d D U P A 1
O9A O 0.3473(3) 0.2664(6) 0.7009(5) 0.078(3) Uani 0.5 1 d . . P A 2
O11 O 0.3631(12) 0.372(3) 0.874(2) 0.189(13) Uiso 0.5 1 d . . P B 2
O12 O 0.5488(12) 0.001(2) 0.973(2) 0.187(12) Uiso 0.5 1 d . . P . .
O13 O 0.500000 0.235(4) 0.750000 0.24(3) Uiso 0.5 2 d S . P . .
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'
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'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O1 73.47(17) 6_566 .
O4 Sm1 O2 78.78(18) 6_566 7_556
O1 Sm1 O2 133.12(18) . 7_556
O4 Sm1 O8 144.4(2) 6_566 .
O1 Sm1 O8 142.0(2) . .
O2 Sm1 O8 71.6(2) 7_556 .
O4 Sm1 O6 136.41(18) 6_566 2_655
O1 Sm1 O6 78.0(2) . 2_655
O2 Sm1 O6 143.1(2) 7_556 2_655
O8 Sm1 O6 71.6(2) . 2_655
O4 Sm1 O9A 78.6(3) 6_566 .
O1 Sm1 O9A 134.6(2) . .
O2 Sm1 O9A 72.8(2) 7_556 .
O8 Sm1 O9A 74.1(3) . .
O6 Sm1 O9A 99.9(3) 2_655 .
O4 Sm1 O9 78.6(3) 6_566 .
O1 Sm1 O9 134.6(2) . .
O2 Sm1 O9 72.8(2) 7_556 .
O8 Sm1 O9 74.1(3) . .
O6 Sm1 O9 99.9(3) 2_655 .
O4 Sm1 O3 122.86(18) 6_566 4_545
O1 Sm1 O3 77.63(19) . 4_545
O2 Sm1 O3 87.1(2) 7_556 4_545
O8 Sm1 O3 75.5(3) . 4_545
O6 Sm1 O3 80.94(19) 2_655 4_545
O9 Sm1 O3 147.6(2) . 4_545
O4 Sm1 O7 87.52(19) 6_566 2_655
O1 Sm1 O7 71.4(2) . 2_655
O2 Sm1 O7 144.3(2) 7_556 2_655
O8 Sm1 O7 105.2(3) . 2_655
O6 Sm1 O7 52.00(19) 2_655 2_655
O9 Sm1 O7 72.3(2) . 2_655
O3 Sm1 O7 127.39(18) 4_545 2_655
O4 Sm1 O4 73.91(17) 6_566 4_545
O1 Sm1 O4 69.69(17) . 4_545
O2 Sm1 O4 66.67(17) 7_556 4_545
O8 Sm1 O4 110.4(2) . 4_545
O6 Sm1 O4 125.05(19) 2_655 4_545
O9 Sm1 O4 134.4(2) . 4_545
O3 Sm1 O4 49.94(16) 4_545 4_545
O7 Sm1 O4 140.2(2) 2_655 4_545
O4 Sm1 C16 111.5(2) 6_566 2_655
O1 Sm1 C16 71.8(2) . 2_655
O2 Sm1 C16 154.8(2) 7_556 2_655
O8 Sm1 C16 89.4(2) . 2_655
O6 Sm1 C16 26.4(2) 2_655 2_655
O9A Sm1 C16 86.5(3) . 2_655
O9 Sm1 C16 86.5(3) . 2_655
O3 Sm1 C16 104.4(2) 4_545 2_655
O7 Sm1 C16 25.6(2) 2_655 2_655
O4 Sm1 C16 137.4(2) 4_545 2_655
O4 Sm1 C8 98.81(19) 6_566 4_545
O1 Sm1 C8 72.5(2) . 4_545
O2 Sm1 C8 75.4(2) 7_556 4_545
O8 Sm1 C8 92.5(3) . 4_545
O6 Sm1 C8 103.3(2) 2_655 4_545
O9 Sm1 C8 148.0(2) . 4_545
O3 Sm1 C8 24.68(18) 4_545 4_545
O7 Sm1 C8 139.8(2) 2_655 4_545
O4 Sm1 C8 25.27(17) 4_545 4_545
C16 Sm1 C8 123.1(2) 2_655 4_545
C7 O1 Sm1 136.7(5) . .
C7 O2 Sm1 136.2(5) . 7_556
C8 O3 Sm1 99.3(4) . 4
C8 O4 Sm1 161.6(5) . 6_565
C8 O4 Sm1 89.3(5) . 4
Sm1 O4 Sm1 106.09(17) 6_565 4
C10 O5 C9 118.2(7) . .
C16 O6 Sm1 93.9(4) . 2_655
C16 O7 Sm1 92.2(5) . 2_655
C2 C1 C6 119.1(6) . .
C2 C1 C7 120.9(6) . .
C6 C1 C7 120.0(7) . .
C1 C2 C3 120.8(7) . .
C4 C3 C2 119.5(7) . .
C4 C3 C8 120.3(6) . .
C2 C3 C8 120.3(6) . .
C3 C4 C5 120.9(7) . .
C6 C5 C4 118.5(7) . .
C6 C5 C9 122.3(7) . .
C4 C5 C9 119.3(7) . .
C5 C6 C1 121.3(7) . .
O1 C7 O2 126.2(7) . .
O1 C7 C1 117.7(6) . .
O2 C7 C1 116.1(7) . .
O3 C8 O4 121.4(7) . .
O3 C8 C3 120.2(6) . .
O4 C8 C3 118.4(7) . .
O3 C8 Sm1 56.0(4) . 4
O4 C8 Sm1 65.4(4) . 4
C3 C8 Sm1 174.3(5) . 4
O5 C9 C5 108.4(7) . .
O5 C10 C15 125.5(8) . .
O5 C10 C11 114.6(8) . .
C15 C10 C11 119.9(8) . .
C10 C11 C12 118.9(10) . .
C13 C12 C11 121.6(10) . .
C12 C13 C14 117.8(8) . .
C12 C13 C16 121.2(8) . .
C14 C13 C16 121.0(7) . .
C15 C14 C13 121.7(8) . .
C10 C15 C14 119.9(8) . .
O7 C16 O6 121.7(7) . .
O7 C16 C13 120.0(7) . .
O6 C16 C13 118.3(7) . .
O7 C16 Sm1 62.2(4) . 2_655
O6 C16 Sm1 59.7(4) . 2_655
C13 C16 Sm1 174.8(6) . 2_655
C17 O8 Sm1 130.2(10) . .
O8 C17 N1 125.6(16) . .
C17 N1 C18 122.5(17) . .
C17 N1 C19 126(2) . .
C18 N1 C19 111(2) . .
C20 O9 Sm1 131.5(12) . .
O9 C20 O10 128(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.378(5) 6_566
Sm1 O1 2.398(5) .
Sm1 O2 2.421(5) 7_556
Sm1 O8 2.435(7) .
Sm1 O6 2.463(5) 2_655
Sm1 O9A 2.465(7) .
Sm1 O9 2.465(7) .
Sm1 O3 2.482(5) 4_545
Sm1 O7 2.518(5) 2_655
Sm1 O4 2.687(5) 4_545
Sm1 C16 2.846(7) 2_655
Sm1 C8 2.954(8) 4_545
O1 C7 1.247(9) .
O2 C7 1.255(9) .
O3 C8 1.250(9) .
O4 C8 1.261(8) .
O5 C10 1.368(9) .
O5 C9 1.407(10) .
O6 C16 1.268(10) .
O7 C16 1.232(10) .
C1 C2 1.373(10) .
C1 C6 1.392(10) .
C1 C7 1.516(9) .
C2 C3 1.391(10) .
C3 C4 1.372(10) .
C3 C8 1.496(10) .
C4 C5 1.401(10) .
C5 C6 1.379(10) .
C5 C9 1.505(10) .
C10 C15 1.373(12) .
C10 C11 1.378(14) .
C11 C12 1.405(14) .
C12 C13 1.368(13) .
C13 C14 1.383(12) .
C13 C16 1.495(10) .
C14 C15 1.375(11) .
O8 C17 1.229(9) .
C17 N1 1.302(18) .
N1 C18 1.431(9) .
N1 C19 1.496(18) .
O9 C20 1.243(10) .
C20 O10 1.257(10) .
