#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:32:52 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225465.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_7225465
loop_
_publ_author_name
'Dong, Ruo-Ting'
'Chen, Xin-Li'
'Cui, Xiao'
'Chen, Su-Su'
'Shen, Mo-Yuan'
'Li, Chu-Wen'
'Li, Qian-Hong'
'Hu, Ming-Yuan'
'Huang, Lan-Fen'
'Deng, Hong'
_publ_section_title
;
 Copper(i)--lanthanide(iii) heterometallic metal--organic frameworks
 constructed from 3-(3-pyridyl)acrylic acid: syntheses, structures, and
 properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5547
_journal_paper_doi               10.1039/C6CE00637J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H23 Br Cu N3 O8 Sm), O'
_chemical_formula_sum            'C48 H46 Br2 Cu2 N6 O17 Sm2'
_chemical_formula_weight         1566.51
_chemical_name_systematic
;
 ? 
;
_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   mixed
_audit_creation_date             2016-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.003(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.121(3)
_cell_length_b                   9.3741(9)
_cell_length_c                   28.944(3)
_cell_measurement_reflns_used    5209
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.38
_cell_volume                     5639.9(11)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14129
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.395
_diffrn_reflns_theta_min         2.383
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.424
_exptl_transmission_factor_min   0.372
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0328
_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)+(0.0382P)²+9.2119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4416
_reflns_number_total             5209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00637j2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7225454--7225470.cif.'
_cod_original_cell_volume        5639.8(10)
_cod_database_code               7225465
_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.
;
_exptl_absorpt_special_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1417 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.5586.
The λ/2 correction factor is 0.0015.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O3W(0.5)
3.a Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C13(H13), C15(H15), C11(H11), C10(H10), C3(H3), C2(H2),
 C8(H8), C5(H5), C7(H7), C6(H6), C23(H23), C24(H24), C22(H22), C21(H21),
 C19(H19), C18(H18)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
Sm1 Sm -0.00878(2) 0.73336(2) 0.01245(2) 0.02700(8) Uani 1 1 d . .
Br1 Br 0.02670(3) -0.11035(7) 0.32307(2) 0.06201(18) Uani 1 1 d . .
Cu3 Cu 0.06703(4) -0.05268(8) 0.25422(3) 0.0611(2) Uani 1 1 d . .
O2W O 0.09648(15) 0.6361(3) 0.06015(12) 0.0436(8) Uani 1 1 d . .
H2WA H 0.0985 0.5473 0.0527 0.065 Uiso 1 1 d GR .
H2WB H 0.1027 0.6420 0.0913 0.065 Uiso 1 1 d GR .
O3 O -0.01779(15) 0.4478(3) 0.03847(10) 0.0375(7) Uani 1 1 d . .
O1 O 0.05369(16) 0.8942(3) -0.01118(12) 0.0451(8) Uani 1 1 d . .
N2 N 0.0796(2) 0.1634(5) 0.25709(15) 0.0490(11) Uani 1 1 d . .
C16 C 0.0541(3) 0.2411(5) 0.21606(18) 0.0450(12) Uani 1 1 d . .
H16 H 0.0338 0.1925 0.1868 0.054 Uiso 1 1 calc R .
C12 C 0.0557(3) 0.3873(6) 0.21428(17) 0.0478(13) Uani 1 1 d . .
C14 C 0.1124(3) 0.3797(8) 0.3008(2) 0.078(2) Uani 1 1 d . .
H14 H 0.1334 0.4248 0.3306 0.094 Uiso 1 1 calc R .
C13 C 0.0853(3) 0.4595(7) 0.2584(2) 0.0689(18) Uani 1 1 d . .
H13 H 0.0868 0.5587 0.2593 0.083 Uiso 1 1 calc R .
C15 C 0.1082(3) 0.2354(7) 0.2985(2) 0.0659(17) Uani 1 1 d . .
H15 H 0.1263 0.1838 0.3274 0.079 Uiso 1 1 calc R .
C11 C 0.0263(3) 0.4656(5) 0.16763(18) 0.0469(12) Uani 1 1 d . .
H11 H 0.0220 0.5638 0.1700 0.056 Uiso 1 1 calc R .
C10 C 0.0056(3) 0.4112(5) 0.12345(17) 0.0430(12) Uani 1 1 d . .
H10 H 0.0049 0.3126 0.1199 0.052 Uiso 1 1 calc R .
O1W O 0.04533(15) 0.8903(3) 0.08783(11) 0.0393(7) Uani 1 1 d . .
H1WA H 0.0228 0.8903 0.1065 0.059 Uiso 1 1 d GR .
H1WB H 0.0484 0.9751 0.0784 0.059 Uiso 1 1 d GR .
C9 C -0.0165(2) 0.5004(5) 0.07925(15) 0.0330(10) Uani 1 1 d . .
C1 C 0.0907(2) 0.9736(4) -0.02373(15) 0.0307(9) Uani 1 1 d . .
C3 C 0.1492(2) 0.7724(5) -0.04367(17) 0.0368(10) Uani 1 1 d . .
H3 H 0.1224 0.7132 -0.0335 0.044 Uiso 1 1 calc R .
C2 C 0.1404(2) 0.9089(5) -0.04153(18) 0.0417(11) Uani 1 1 d . .
H2 H 0.1666 0.9699 -0.0517 0.050 Uiso 1 1 calc R .
C8 C 0.2430(2) 0.7797(5) -0.07334(18) 0.0428(12) Uani 1 1 d . .
H8 H 0.2421 0.8787 -0.0715 0.051 Uiso 1 1 calc R .
C5 C 0.2001(3) 0.5563(6) -0.0633(2) 0.0528(14) Uani 1 1 d . .
H5 H 0.1712 0.4998 -0.0545 0.063 Uiso 1 1 calc R .
C4 C 0.1976(2) 0.7023(5) -0.06068(17) 0.0351(10) Uani 1 1 d . .
N1 N 0.2881(2) 0.7194(5) -0.08811(17) 0.0499(11) Uani 1 1 d . .
C7 C 0.2893(3) 0.5790(6) -0.0904(2) 0.0557(15) Uani 1 1 d . .
H7 H 0.3208 0.5360 -0.1002 0.067 Uiso 1 1 calc R .
C6 C 0.2465(3) 0.4945(6) -0.0791(2) 0.0649(16) Uani 1 1 d . .
H6 H 0.2483 0.3959 -0.0820 0.078 Uiso 1 1 calc R .
O3W O 0.6618(4) 0.2832(8) 0.4119(3) 0.068(2) Uani 0.5 1 d . P
O2 O 0.08852(15) 1.1074(3) -0.02289(11) 0.0399(8) Uani 1 1 d . .
N3 N 0.1443(2) -0.1681(5) 0.25268(15) 0.0503(11) Uani 1 1 d . .
C20 C 0.2522(3) -0.2534(6) 0.2941(2) 0.0573(15) Uani 1 1 d . .
C23 C 0.1485(3) -0.2210(7) 0.2111(2) 0.0607(16) Uani 1 1 d . .
H23 H 0.1140 -0.2076 0.1821 0.073 Uiso 1 1 calc R .
C24 C 0.1963(3) -0.1852(6) 0.29344(19) 0.0533(14) Uani 1 1 d . .
H24 H 0.1947 -0.1490 0.3229 0.064 Uiso 1 1 calc R .
C22 C 0.2012(3) -0.2940(9) 0.2092(2) 0.089(2) Uani 1 1 d . .
H22 H 0.2012 -0.3327 0.1796 0.107 Uiso 1 1 calc R .
C21 C 0.2535(3) -0.3101(9) 0.2504(2) 0.080(2) Uani 1 1 d . .
H21 H 0.2896 -0.3585 0.2492 0.096 Uiso 1 1 calc R .
C19 C 0.3095(3) -0.2681(6) 0.3394(2) 0.0579(15) Uani 1 1 d . .
H19 H 0.3413 -0.3312 0.3381 0.069 Uiso 1 1 calc R .
C18 C 0.3192(3) -0.2027(6) 0.3798(2) 0.0597(15) Uani 1 1 d . .
H18 H 0.2877 -0.1396 0.3817 0.072 Uiso 1 1 calc R .
C17 C 0.3787(2) -0.2208(5) 0.4249(2) 0.0452(13) Uani 1 1 d . .
O6 O 0.38460(15) -0.1403(3) 0.46000(13) 0.0461(8) Uani 1 1 d . .
O5 O 0.42092(18) -0.3149(4) 0.42591(12) 0.0503(9) Uani 1 1 d . .
O4 O -0.03021(17) 0.6299(3) 0.08197(11) 0.0442(8) Uani 1 1 d . .
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'
Cu Cu 0.3201 1.2651 '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'
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
O2W Sm1 O3 72.69(10) . 5_565
O2W Sm1 O3 68.49(10) . .
O2W Sm1 O1W 69.86(10) . .
O2W Sm1 C17 148.34(12) . 8_455
O2W Sm1 O6 137.42(10) . 8_455
O2W Sm1 O5 143.51(11) . 8_455
O3 Sm1 O3 63.49(11) 5_565 .
O3 Sm1 O1W 140.54(10) 5_565 .
O3 Sm1 C17 75.84(11) 5_565 8_455
O3 Sm1 C17 94.46(13) . 8_455
O3 Sm1 O6 76.23(10) 5_565 8_455
O3 Sm1 O5 79.02(10) 5_565 8_455
O1 Sm1 O2W 81.91(11) . .
O1 Sm1 O3 89.04(11) . 5_565
O1 Sm1 O3 144.05(10) . .
O1 Sm1 O1W 73.97(11) . .
O1 Sm1 O2 99.86(11) . 5_575
O1 Sm1 C17 101.01(15) . 8_455
O1 Sm1 O6 126.10(12) . 8_455
O1 Sm1 O5 74.94(13) . 8_455
O1 Sm1 O4 144.80(12) . .
O1W Sm1 O3 111.99(9) . .
O1W Sm1 C17 141.52(11) . 8_455
O1W Sm1 O5 127.52(10) . 8_455
O2 Sm1 O2W 139.35(11) 5_575 .
O2 Sm1 O3 115.82(9) 5_575 .
O2 Sm1 O3 147.43(10) 5_575 5_565
O2 Sm1 O1W 71.71(10) 5_575 .
O2 Sm1 C17 71.73(12) 5_575 8_455
O2 Sm1 O6 73.23(10) 5_575 8_455
O2 Sm1 O5 73.32(11) 5_575 8_455
O2 Sm1 O4 77.52(10) 5_575 .
O6 Sm1 O3 71.91(10) 8_455 .
O6 Sm1 O1W 142.24(10) 8_455 .
O6 Sm1 C17 25.26(13) 8_455 8_455
O6 Sm1 O5 51.55(12) 8_455 8_455
O5 Sm1 O3 118.05(10) 8_455 .
O5 Sm1 C17 26.30(14) 8_455 8_455
O4 Sm1 O2W 78.49(11) . .
O4 Sm1 O3 48.94(9) . .
O4 Sm1 O3 112.21(10) . 5_565
O4 Sm1 O1W 71.93(11) . .
O4 Sm1 C17 111.01(15) . 8_455
O4 Sm1 O6 87.27(12) . 8_455
O4 Sm1 O5 134.70(12) . 8_455
Cu3 Br1 Cu3 70.02(3) . 2
Br1 Cu3 Br1 104.46(3) . 2
Br1 Cu3 Cu3 54.52(3) 2 2
Br1 Cu3 Cu3 55.46(3) . 2
N2 Cu3 Br1 107.83(12) . 2
N2 Cu3 Br1 105.18(12) . .
N2 Cu3 Cu3 97.15(12) . 2
N3 Cu3 Br1 107.86(13) . 2
N3 Cu3 Br1 115.63(12) . .
N3 Cu3 Cu3 147.40(13) . 2
N3 Cu3 N2 115.15(18) . .
Sm1 O3 Sm1 116.51(11) 5_565 .
C9 O3 Sm1 153.5(3) . 5_565
C9 O3 Sm1 84.1(2) . .
C1 O1 Sm1 175.5(3) . .
C16 N2 Cu3 119.5(4) . .
C15 N2 Cu3 123.8(4) . .
C15 N2 C16 116.6(5) . .
N2 C16 C12 124.5(5) . .
C16 C12 C13 117.4(5) . .
C16 C12 C11 121.4(5) . .
C13 C12 C11 121.1(5) . .
C15 C14 C13 119.5(6) . .
C14 C13 C12 118.3(6) . .
N2 C15 C14 123.7(5) . .
C10 C11 C12 126.7(5) . .
C11 C10 C9 122.2(4) . .
O3 C9 C10 119.0(4) . .
O4 C9 O3 120.2(4) . .
O4 C9 C10 120.7(4) . .
O1 C1 C2 119.5(4) . .
O1 C1 O2 123.9(4) . .
O2 C1 C2 116.7(4) . .
C2 C3 C4 126.3(4) . .
C3 C2 C1 123.8(4) . .
N1 C8 C4 123.4(5) . .
C4 C5 C6 119.0(5) . .
C8 C4 C3 121.9(4) . .
C5 C4 C3 120.7(4) . .
C5 C4 C8 117.4(4) . .
C7 N1 C8 117.9(5) . .
N1 C7 C6 122.9(5) . .
C7 C6 C5 119.4(5) . .
C1 O2 Sm1 131.0(3) . 5_575
C23 N3 Cu3 122.4(4) . .
C23 N3 C24 116.3(5) . .
C24 N3 Cu3 121.1(4) . .
C24 C20 C19 122.8(6) . .
C21 C20 C24 117.6(5) . .
C21 C20 C19 119.6(6) . .
N3 C23 C22 123.0(5) . .
N3 C24 C20 123.9(5) . .
C21 C22 C23 120.2(6) . .
C22 C21 C20 118.9(6) . .
C18 C19 C20 126.3(6) . .
C19 C18 C17 124.3(6) . .
C18 C17 Sm1 175.8(4) . 8_556
O6 C17 Sm1 59.1(3) . 8_556
O6 C17 C18 117.2(5) . .
O6 C17 O5 122.1(5) . .
O5 C17 Sm1 63.1(2) . 8_556
O5 C17 C18 120.7(5) . .
C17 O6 Sm1 95.7(3) . 8_556
C17 O5 Sm1 90.6(3) . 8_556
C9 O4 Sm1 102.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2W 2.442(3) .
Sm1 O3 2.807(3) .
Sm1 O3 2.448(3) 5_565
Sm1 O1 2.302(3) .
Sm1 O1W 2.563(3) .
Sm1 O2 2.407(3) 5_575
Sm1 C17 2.884(5) 8_455
Sm1 O6 2.486(3) 8_455
Sm1 O5 2.571(3) 8_455
Sm1 O4 2.422(3) .
Br1 Cu3 2.5055(9) .
Br1 Cu3 2.5343(10) 2
Cu3 Br1 2.5342(10) 2
Cu3 Cu3 2.8914(15) 2
Cu3 N2 2.042(5) .
Cu3 N3 2.035(4) .
O3 Sm1 2.448(3) 5_565
O3 C9 1.270(5) .
O1 C1 1.248(5) .
N2 C16 1.342(6) .
N2 C15 1.331(7) .
C16 C12 1.373(7) .
C12 C13 1.395(7) .
C12 C11 1.478(7) .
C14 C13 1.387(8) .
C14 C15 1.356(9) .
C11 C10 1.305(6) .
C10 C9 1.465(6) .
C9 O4 1.261(5) .
C1 C2 1.494(6) .
C1 O2 1.256(5) .
C3 C2 1.299(6) .
C3 C4 1.476(6) .
C8 C4 1.387(7) .
C8 N1 1.338(6) .
C5 C4 1.373(6) .
C5 C6 1.386(7) .
N1 C7 1.318(6) .
C7 C6 1.358(8) .
O2 Sm1 2.407(3) 5_575
N3 C23 1.334(7) .
N3 C24 1.347(6) .
C20 C24 1.386(8) .
C20 C21 1.382(9) .
C20 C19 1.487(8) .
C23 C22 1.370(9) .
C22 C21 1.355(8) .
C19 C18 1.271(8) .
C18 C17 1.513(7) .
C17 Sm1 2.884(5) 8_556
C17 O6 1.237(6) .
C17 O5 1.278(6) .
O6 Sm1 2.486(3) 8_556
O5 Sm1 2.571(3) 8_556
