#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:57:39 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/68/7236880.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_7236880
loop_
_publ_author_name
'Zhang, Chenghui'
'Sun, Libo'
'Yan, Yan'
'Shi, Huaizhong'
'Wang, Bolun'
'Liang, Zhiqiang'
'Li, Jiyang'
_publ_section_title
;
 A novel photo- and hydrochromic europium metal--organic framework with
 good anion sensing properties
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8999
_journal_paper_doi               10.1039/C7TC03013D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C36 H0 Br0.75 Eu N4 O13'
_chemical_formula_weight         908.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-07 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.7600(10)
_cell_angle_beta                 107.8970(10)
_cell_angle_gamma                93.1880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7352(5)
_cell_length_b                   14.1265(7)
_cell_length_c                   14.9366(8)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_cell_volume                     1810.23(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11642
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.6488
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+6.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                6784
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc03013d2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Eu1 Eu 0.957206(10) 0.570767(7) 0.844463(7) 0.01981(3) Uani 1 1 d .
O1 O 0.84814(16) 0.55443(12) 0.96508(11) 0.0274(4) Uani 1 1 d .
O2 O 0.83807(16) 0.41669(12) 1.00552(11) 0.0293(4) Uani 1 1 d .
O3 O 0.7704(2) 0.72616(12) 0.68675(12) 0.0366(5) Uani 1 1 d .
O4 O 0.89790(16) 0.60093(12) 0.68870(11) 0.0283(4) Uani 1 1 d .
O5 O 0.16105(15) 0.55315(12) 0.79391(11) 0.0268(4) Uani 1 1 d .
O6 O 0.36137(18) 0.67357(12) 0.88660(14) 0.0383(5) Uani 1 1 d .
O7 O 0.79874(18) 0.69789(12) 0.86159(12) 0.0329(4) Uani 1 1 d .
O8 O 0.73368(18) 0.46361(14) 0.73578(13) 0.0374(5) Uani 1 1 d .
O9 O 1.11473(19) 0.74359(12) 0.91814(13) 0.0364(5) Uani 1 1 d .
O10 O 0.98968(19) 0.39567(12) 0.83609(12) 0.0345(5) Uani 1 1 d .
O11 O 0.3772(3) 0.69459(16) 0.36831(19) 0.0722(9) Uani 1 1 d .
C1 C 0.70898(5) 0.58064(3) 0.53483(3) 0.0220(5) Uani 1 1 d G
C2 C 0.59045(5) 0.61764(3) 0.48675(3) 0.0239(5) Uani 1 1 d G
C3 C 0.49864(5) 0.55895(3) 0.38837(3) 0.0220(5) Uani 1 1 d G
C4 C 0.52536(5) 0.46326(3) 0.33807(3) 0.0240(5) Uani 1 1 d G
C5 C 0.64388(5) 0.42625(3) 0.38615(3) 0.0241(5) Uani 1 1 d G
C6 C 0.73570(5) 0.48494(3) 0.48452(3) 0.0244(5) Uani 1 1 d G
N7 N 0.67087(5) 0.32923(3) 0.33242(3) 0.0250(5) Uani 1 1 d G
C8 C 0.56054(6) 0.24553(3) 0.29123(3) 0.0336(7) Uani 1 1 d G
C9 C 0.57987(7) 0.15457(3) 0.23026(4) 0.0357(7) Uani 1 1 d G
C10 C 0.71688(7) 0.14076(4) 0.21760(4) 0.0284(6) Uani 1 1 d G
C11 C 0.82010(7) 0.22152(4) 0.26298(4) 0.0313(6) Uani 1 1 d G
C12 C 0.80703(6) 0.31589(3) 0.32574(4) 0.0261(6) Uani 1 1 d G
C13 C 0.73909(8) 0.03602(4) 0.14731(4) 0.0348(7) Uani 1 1 d G
C14 C 0.62133(9) -0.04121(4) 0.09856(4) 0.0415(8) Uani 1 1 d G
C15 C 0.64972(10) -0.13363(4) 0.03156(5) 0.0493(9) Uani 1 1 d G
N16 N 0.76767(10) -0.14208(4) 0.01913(5) 0.0505(8) Uani 1 1 d G
C17 C 0.87989(10) -0.06214(4) 0.06427(5) 0.0578(10) Uani 1 1 d G
C18 C 0.86912(9) 0.03236(4) 0.13416(5) 0.0490(8) Uani 1 1 d G
C19 C 0.61729(7) 0.44750(5) 0.90532(4) 0.0239(5) Uani 1 1 d G
C20 C 0.54268(7) 0.52411(4) 0.90099(4) 0.0258(5) Uani 1 1 d G
C21 C 0.38666(7) 0.50221(5) 0.84861(4) 0.0236(5) Uani 1 1 d G
C22 C 0.31619(7) 0.39922(5) 0.79851(5) 0.0275(6) Uani 1 1 d G
C23 C 0.40091(7) 0.32126(5) 0.80626(4) 0.0291(6) Uani 1 1 d G
C24 C 0.55169(7) 0.34569(5) 0.86229(4) 0.0275(6) Uani 1 1 d G
N25 N 0.32371(7) 0.21691(5) 0.75009(5) 0.0333(6) Uani 1 1 d G
C26 C 0.19841(8) 0.19060(5) 0.74908(5) 0.0414(8) Uani 1 1 d G
C27 C 0.11330(8) 0.09101(5) 0.69103(6) 0.0424(8) Uani 1 1 d G
C28 C 0.17933(8) 0.01781(5) 0.63135(6) 0.0394(7) Uani 1 1 d G
C29 C 0.31937(8) 0.05035(4) 0.64166(5) 0.0474(9) Uani 1 1 d G
C30 C 0.38726(7) 0.14722(4) 0.69936(5) 0.0443(8) Uani 1 1 d G
C31 C 0.09598(8) -0.08749(5) 0.56660(6) 0.0447(8) Uani 1 1 d G
C32 C -0.04801(9) -0.11407(5) 0.55887(7) 0.0611(10) Uani 1 1 d G
C33 C -0.12555(9) -0.21216(5) 0.49715(7) 0.0729(12) Uani 1 1 d G
N34 N -0.05909(9) -0.28367(5) 0.44315(7) 0.0766(11) Uani 1 1 d G
C35 C 0.08490(9) -0.25710(4) 0.45088(7) 0.0710(13) Uani 1 1 d G
C36 C 0.16244(9) -0.15900(4) 0.51260(6) 0.0573(11) Uani 1 1 d G
C37 C 0.7814(2) 0.47356(16) 0.96306(14) 0.0231(5) Uani 1 1 d .
C38 C 0.2985(2) 0.58302(16) 0.84332(16) 0.0256(6) Uani 1 1 d .
C39 C 0.8001(2) 0.64082(16) 0.64506(15) 0.0237(5) Uani 1 1 d .
C40 C 0.3689(2) 0.59999(18) 0.33634(17) 0.0306(6) Uani 1 1 d .
O1W O 0.8271(3) 0.2092(2) 0.7254(2) 0.0712(9) Uani 1 1 d .
O2W O 0.2990(8) 0.0983(4) 0.3490(4) 0.106(2) Uani 0.50 1 d P
O3W O 0.4972(7) 0.8959(5) 0.5006(6) 0.062(2) Uani 0.30 1 d P
O4W O 0.8062(10) 0.1524(8) 0.8172(9) 0.065(4) Uani 0.20 1 d P
Br1 Br 0.71768(5) 0.08627(3) 0.85306(3) 0.05677(13) Uani 0.75 1 d 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'
Eu Eu -0.1578 3.6682 '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'
Br Br -0.2901 2.4595 '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
O5 Eu1 O8 118.75(6) 1_655 .
O5 Eu1 O4 72.91(6) 1_655 .
O8 Eu1 O4 73.59(6) . .
O5 Eu1 O1 145.66(6) 1_655 .
O8 Eu1 O1 78.91(6) . .
O4 Eu1 O1 141.17(5) . .
O5 Eu1 O7 134.34(6) 1_655 .
O8 Eu1 O7 81.61(6) . .
O4 Eu1 O7 75.43(6) . .
O1 Eu1 O7 73.87(6) . .
O5 Eu1 O2 74.12(6) 1_655 2_767
O8 Eu1 O2 139.09(7) . 2_767
O4 Eu1 O2 142.85(6) . 2_767
O1 Eu1 O2 74.19(5) . 2_767
O7 Eu1 O2 118.52(5) . 2_767
O5 Eu1 O10 78.78(6) 1_655 .
O8 Eu1 O10 73.55(6) . .
O4 Eu1 O10 117.52(5) . .
O1 Eu1 O10 78.95(6) . .
O7 Eu1 O10 146.12(6) . .
O2 Eu1 O10 71.48(5) 2_767 .
O5 Eu1 O9 72.43(6) 1_655 .
O8 Eu1 O9 148.64(7) . .
O4 Eu1 O9 83.42(6) . .
O1 Eu1 O9 108.66(6) . .
O7 Eu1 O9 72.00(6) . .
O2 Eu1 O9 70.66(6) 2_767 .
O10 Eu1 O9 137.24(6) . .
C37 O1 Eu1 127.44(13) . .
C37 O2 Eu1 138.50(12) . 2_767
C39 O4 Eu1 133.66(15) . .
C38 O5 Eu1 132.13(14) . 1_455
C40 O8 Eu1 166.26(18) 2_666 .
C2 C1 C6 120.0 . .
C2 C1 C39 119.53(9) . .
C6 C1 C39 120.24(9) . .
C3 C2 C1 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C40 120.34(8) . .
C2 C3 C40 119.66(8) . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 N7 121.0 . .
C4 C5 N7 119.0 . .
C5 C6 C1 120.0 . .
C8 N7 C12 119.2 . .
C8 N7 C5 119.0 . .
C12 N7 C5 121.7 . .
C9 C8 N7 119.3 . .
C8 C9 C10 121.6 . .
C11 C10 C9 116.1 . .
C11 C10 C13 122.2 . .
C9 C10 C13 121.6 . .
C10 C11 C12 124.8 . .
N7 C12 C11 117.9 . .
C18 C13 C14 125.2 . .
C18 C13 C10 117.3 . .
C14 C13 C10 117.3 . .
C13 C14 C15 113.6 . .
N16 C15 C14 123.9 . .
C15 N16 C17 121.1 . .
N16 C17 C18 121.1 . .
C13 C18 C17 115.0 . .
C20 C19 C24 123.4 . .
C20 C19 C37 118.75(9) . .
C24 C19 C37 117.82(9) . .
C19 C20 C21 120.2 . .
C22 C21 C20 118.5 . .
C22 C21 C38 118.87(8) . .
C20 C21 C38 122.66(8) . .
C21 C22 C23 118.8 . .
C24 C23 C22 121.2 . .
C24 C23 N25 122.6 . .
C22 C23 N25 116.2 . .
C19 C24 C23 117.9 . .
C26 N25 C30 119.2 . .
C26 N25 C23 121.0 . .
C30 N25 C23 119.8 . .
N25 C26 C27 123.8 . .
C26 C27 C28 116.5 . .
C29 C28 C27 116.1 . .
C29 C28 C31 124.1 . .
C27 C28 C31 119.8 . .
C30 C29 C28 121.2 . .
N25 C30 C29 123.0 . .
C32 C31 C36 120.0 . .
C32 C31 C28 120.4 . .
C36 C31 C28 119.6 . .
C31 C32 C33 120.0 . .
N34 C33 C32 120.0 . .
C33 N34 C35 120.0 . .
N34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
O2 C37 O1 125.61(18) . .
O2 C37 C19 118.30(18) . .
O1 C37 C19 116.06(18) . .
O6 C38 O5 125.0(2) . .
O6 C38 C21 118.61(17) . .
O5 C38 C21 116.35(17) . .
O3 C39 O4 124.64(17) . .
O3 C39 C1 117.49(17) . .
O4 C39 C1 117.86(16) . .
O8 C40 O11 126.0(2) 2_666 .
O8 C40 C3 117.2(2) 2_666 .
O11 C40 C3 116.79(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O5 2.3279(16) 1_655
Eu1 O8 2.3373(15) .
Eu1 O4 2.4083(17) .
Eu1 O1 2.4199(18) .
Eu1 O7 2.4312(17) .
Eu1 O2 2.4438(15) 2_767
Eu1 O10 2.4771(18) .
Eu1 O9 2.5006(16) .
O1 C37 1.269(3) .
O2 C37 1.237(3) .
O2 Eu1 2.4438(14) 2_767
O3 C39 1.252(3) .
O4 C39 1.255(3) .
O5 C38 1.278(2) .
O5 Eu1 2.3278(16) 1_455
O6 C38 1.241(3) .
O8 C40 1.245(2) 2_666
O11 C40 1.246(3) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C39 1.5141(18) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C40 1.522(2) .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 N7 1.4203 .
N7 C8 1.3751 .
N7 C12 1.3779 .
C8 C9 1.3626 .
C9 C10 1.4184 .
C10 C11 1.3046 .
C10 C13 1.5693 .
C11 C12 1.3854 .
C13 C18 1.3406 .
C13 C14 1.3586 .
C14 C15 1.4522 .
C15 N16 1.2242 .
N16 C17 1.3485 .
C17 C18 1.4225 .
C19 C20 1.3450 .
C19 C24 1.3820 .
C19 C37 1.518(2) .
C20 C21 1.4382 .
C21 C22 1.4088 .
C21 C38 1.475(2) .
C22 C23 1.4265 .
C23 C24 1.4026 .
C23 N25 1.4474 .
N25 C26 1.2493 .
N25 C30 1.3333 .
C26 C27 1.4219 .
C27 C28 1.4423 .
C28 C29 1.3591 .
C28 C31 1.4889 .
C29 C30 1.3431 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 N34 1.3900 .
N34 C35 1.3900 .
C35 C36 1.3900 .
C40 O8 1.245(2) 2_666
O4W Br1 1.561(14) .
