#------------------------------------------------------------------------------
#$Date: 2017-10-04 22:52:26 +0300 (Wed, 04 Oct 2017) $
#$Revision: 201673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229280.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_7229280
loop_
_publ_author_name
'Zhou, Xia'
'Peng, Jun-Ling'
'Liu, Ze-Yu'
'Wen, Cai-Ying'
'Wang, Xing-Hao'
'Wu, Jian-Zhong'
'Ou, Yong-Cong'
_publ_section_title
;
 Tuning structure and Zn(II) sensing of lanthanide complexes with two
 phenylimidazophenanthrolines by acetonitrile hydrolysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01576C
_journal_year                    2017
_chemical_formula_moiety         'C50 H42 N8 O12 Sm2'
_chemical_formula_sum            'C50 H42 N8 O12 Sm2'
_chemical_formula_weight         1247.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-19 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.386(3)
_cell_angle_beta                 110.825(2)
_cell_angle_gamma                110.486(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8132(17)
_cell_length_b                   10.4297(19)
_cell_length_c                   13.608(2)
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.41
_cell_volume                     1197.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6273
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  0.184
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+1.0913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4064
_reflns_number_total             4459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01576c2.cif
_cod_data_source_block           h
_cod_database_code               7229280
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
C1 C 0.1992(5) 0.4367(5) 0.3729(3) 0.0462(10) Uani 1 1 d .
H1 H 0.1261 0.4781 0.3518 0.055 Uiso 1 1 calc R
C2 C 0.2383(6) 0.4027(5) 0.4739(3) 0.0482(10) Uani 1 1 d .
H2 H 0.1918 0.4203 0.5188 0.058 Uiso 1 1 calc R
C3 C 0.3467(5) 0.3429(5) 0.5061(3) 0.0446(10) Uani 1 1 d .
H3 H 0.3762 0.3209 0.5740 0.054 Uiso 1 1 calc R
C4 C 0.4127(5) 0.3150(4) 0.4367(3) 0.0386(9) Uani 1 1 d .
C5 C 0.5243(5) 0.2516(4) 0.4594(3) 0.0393(9) Uani 1 1 d .
C6 C 0.5838(5) 0.2230(4) 0.3880(3) 0.0406(9) Uani 1 1 d .
C7 C 0.5399(5) 0.2613(4) 0.2851(3) 0.0411(9) Uani 1 1 d .
C8 C 0.6008(6) 0.2404(5) 0.2102(3) 0.0497(11) Uani 1 1 d .
H8 H 0.6739 0.1988 0.2253 0.060 Uiso 1 1 calc R
C9 C 0.5515(6) 0.2820(5) 0.1144(4) 0.0546(12) Uani 1 1 d .
H9 H 0.5904 0.2690 0.0633 0.065 Uiso 1 1 calc R
C10 C 0.4427(6) 0.3440(5) 0.0943(3) 0.0493(11) Uani 1 1 d .
H10 H 0.4093 0.3707 0.0284 0.059 Uiso 1 1 calc R
C11 C 0.4312(5) 0.3260(4) 0.2591(3) 0.0384(9) Uani 1 1 d .
C12 C 0.3653(5) 0.3524(4) 0.3349(3) 0.0357(8) Uani 1 1 d .
C13 C 0.6885(5) 0.1491(4) 0.5275(3) 0.0413(9) Uani 1 1 d .
C14 C 0.7808(5) 0.0844(4) 0.6025(3) 0.0421(9) Uani 1 1 d .
C15 C 0.7854(6) 0.0796(6) 0.7050(4) 0.0589(13) Uani 1 1 d .
H15 H 0.7288 0.1193 0.7290 0.071 Uiso 1 1 calc R
C16 C 0.8729(7) 0.0165(7) 0.7714(4) 0.0680(15) Uani 1 1 d .
H16 H 0.8748 0.0135 0.8400 0.082 Uiso 1 1 calc R
C17 C 0.9578(6) -0.0424(6) 0.7376(4) 0.0576(12) Uani 1 1 d .
H17 H 1.0180 -0.0840 0.7834 0.069 Uiso 1 1 calc R
C18 C 0.9529(6) -0.0391(5) 0.6369(4) 0.0545(11) Uani 1 1 d .
H18 H 1.0090 -0.0798 0.6132 0.065 Uiso 1 1 calc R
C19 C 0.8655(6) 0.0238(5) 0.5695(4) 0.0512(11) Uani 1 1 d .
H19 H 0.8636 0.0256 0.5008 0.061 Uiso 1 1 calc R
C20 C -0.1051(6) 0.2378(4) 0.0199(3) 0.0447(10) Uani 1 1 d .
C21 C -0.2502(6) 0.1053(5) -0.0171(4) 0.0611(13) Uani 1 1 d .
H21A H -0.2206 0.0272 -0.0204 0.092 Uiso 1 1 calc R
H21B H -0.3219 0.1052 -0.0869 0.092 Uiso 1 1 calc R
H21C H -0.3010 0.0987 0.0322 0.092 Uiso 1 1 calc R
C22 C 0.0957(5) 0.4220(5) -0.1537(3) 0.0433(9) Uani 1 1 d .
C23 C 0.1493(6) 0.3819(6) -0.2359(4) 0.0581(12) Uani 1 1 d .
H23A H 0.2619 0.4082 -0.2044 0.087 Uiso 1 1 calc R
H23B H 0.1226 0.4289 -0.2947 0.087 Uiso 1 1 calc R
H23C H 0.0978 0.2830 -0.2614 0.087 Uiso 1 1 calc R
C24 C 0.4799(5) 0.7320(5) 0.1981(3) 0.0421(9) Uani 1 1 d .
C25 C 0.6247(6) 0.8631(6) 0.2383(5) 0.0650(14) Uani 1 1 d .
H25A H 0.7096 0.8477 0.2918 0.098 Uiso 1 1 calc R
H25B H 0.6039 0.9350 0.2692 0.098 Uiso 1 1 calc R
H25C H 0.6541 0.8914 0.1801 0.098 Uiso 1 1 calc R
N1 N 0.2605(4) 0.4134(4) 0.3048(3) 0.0413(8) Uani 1 1 d .
N2 N 0.3834(4) 0.3672(4) 0.1638(3) 0.0422(8) Uani 1 1 d .
N3 N 0.5928(4) 0.2037(4) 0.5491(2) 0.0406(8) Uani 1 1 d .
H3N H 0.5779 0.2076 0.6075 0.049 Uiso 1 1 calc R
N4 N 0.6860(5) 0.1592(4) 0.4305(3) 0.0468(8) Uani 1 1 d .
O1 O 0.4441(4) 0.6536(3) 0.1136(2) 0.0507(7) Uani 1 1 d .
O2 O 0.3945(4) 0.7014(3) 0.2514(2) 0.0482(7) Uani 1 1 d .
O5 O 0.1721(4) 0.4200(3) -0.0580(2) 0.0488(7) Uani 1 1 d .
O6 O 0.0215(4) 0.5438(4) 0.1855(2) 0.0507(8) Uani 1 1 d .
O7 O 0.0219(4) 0.2423(3) 0.0876(3) 0.0598(9) Uani 1 1 d .
O8 O -0.1151(4) 0.3446(3) -0.0170(2) 0.0483(7) Uani 1 1 d .
Sm1 Sm 0.18713(2) 0.49004(2) 0.114553(14) 0.03764(10) 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'
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
N1 C1 C2 123.5(4) . .
C3 C2 C1 118.7(4) . .
C2 C3 C4 119.7(4) . .
C3 C4 C12 117.8(4) . .
C3 C4 C5 125.4(4) . .
C12 C4 C5 116.8(4) . .
C6 C5 N3 105.3(4) . .
C6 C5 C4 123.7(4) . .
N3 C5 C4 131.0(4) . .
N4 C6 C5 110.9(4) . .
N4 C6 C7 128.2(4) . .
C5 C6 C7 120.9(4) . .
C8 C7 C11 118.5(4) . .
C8 C7 C6 123.9(4) . .
C11 C7 C6 117.7(4) . .
C9 C8 C7 119.0(4) . .
C8 C9 C10 119.2(4) . .
N2 C10 C9 123.7(4) . .
N2 C11 C7 122.0(4) . .
N2 C11 C12 117.2(3) . .
C7 C11 C12 120.8(3) . .
N1 C12 C4 121.9(4) . .
N1 C12 C11 117.9(3) . .
C4 C12 C11 120.1(3) . .
N4 C13 N3 112.0(3) . .
N4 C13 C14 124.2(4) . .
N3 C13 C14 123.8(4) . .
C19 C14 C15 118.2(4) . .
C19 C14 C13 118.9(4) . .
C15 C14 C13 122.9(4) . .
C16 C15 C14 120.3(5) . .
C15 C16 C17 120.8(5) . .
C18 C17 C16 119.3(4) . .
C17 C18 C19 120.5(5) . .
C18 C19 C14 120.9(4) . .
O7 C20 O8 120.9(4) . .
O7 C20 C21 120.1(4) . .
O8 C20 C21 119.0(4) . .
O5 C22 O6 125.0(4) . 2_565
O5 C22 C23 117.4(4) . .
O6 C22 C23 117.6(4) 2_565 .
O1 C24 O2 120.6(4) . .
O1 C24 C25 120.5(4) . .
O2 C24 C25 118.9(4) . .
C1 N1 C12 118.3(3) . .
C1 N1 Sm1 121.8(3) . .
C12 N1 Sm1 119.9(3) . .
C10 N2 C11 117.7(4) . .
C10 N2 Sm1 119.5(3) . .
C11 N2 Sm1 122.9(3) . .
C13 N3 C5 106.8(3) . .
C13 N4 C6 104.9(4) . .
C24 O1 Sm1 94.1(3) . .
C24 O2 Sm1 93.6(2) . .
C22 O5 Sm1 138.7(3) . .
C22 O6 Sm1 138.2(3) 2_565 .
C20 O7 Sm1 100.1(3) . .
C20 O8 Sm1 167.5(3) . 2_565
C20 O8 Sm1 88.9(3) . .
Sm1 O8 Sm1 103.38(11) 2_565 .
O6 Sm1 O5 136.24(10) . .
O6 Sm1 O8 75.63(11) . 2_565
O5 Sm1 O8 76.19(10) . 2_565
O6 Sm1 O7 88.62(12) . .
O5 Sm1 O7 82.06(12) . .
O8 Sm1 O7 126.56(10) 2_565 .
O6 Sm1 O1 127.63(11) . .
O5 Sm1 O1 76.19(10) . .
O8 Sm1 O1 76.76(11) 2_565 .
O7 Sm1 O1 142.88(12) . .
O6 Sm1 O2 81.99(11) . .
O5 Sm1 O2 127.07(11) . .
O8 Sm1 O2 83.94(10) 2_565 .
O7 Sm1 O2 144.67(10) . .
O1 Sm1 O2 51.47(10) . .
O6 Sm1 N2 138.03(10) . .
O5 Sm1 N2 80.19(10) . .
O8 Sm1 N2 144.44(11) 2_565 .
O7 Sm1 N2 74.93(11) . .
O1 Sm1 N2 72.01(11) . .
O2 Sm1 N2 89.61(11) . .
O6 Sm1 N1 76.17(10) . .
O5 Sm1 N1 138.44(10) . .
O8 Sm1 N1 145.32(10) 2_565 .
O7 Sm1 N1 72.19(10) . .
O1 Sm1 N1 105.71(10) . .
O2 Sm1 N1 72.50(10) . .
N2 Sm1 N1 62.14(10) . .
O6 Sm1 O8 71.12(10) . .
O5 Sm1 O8 70.23(10) . .
O8 Sm1 O8 76.62(11) 2_565 .
O7 Sm1 O8 50.05(9) . .
O1 Sm1 O8 141.08(9) . .
O2 Sm1 O8 149.90(10) . .
N2 Sm1 O8 119.42(10) . .
N1 Sm1 O8 112.36(10) . .
O6 Sm1 Sm1 68.48(7) . 2_565
O5 Sm1 Sm1 68.22(7) . 2_565
O8 Sm1 Sm1 41.05(8) 2_565 2_565
O7 Sm1 Sm1 85.57(7) . 2_565
O1 Sm1 Sm1 112.85(7) . 2_565
O2 Sm1 Sm1 121.39(7) . 2_565
N2 Sm1 Sm1 144.88(8) . 2_565
N1 Sm1 Sm1 138.46(8) . 2_565
O8 Sm1 Sm1 35.57(6) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(5) .
C1 C2 1.386(6) .
C2 C3 1.367(6) .
C3 C4 1.393(6) .
C4 C12 1.414(5) .
C4 C5 1.419(6) .
C5 C6 1.369(6) .
C5 N3 1.375(5) .
C6 N4 1.368(5) .
C6 C7 1.430(5) .
C7 C8 1.395(6) .
C7 C11 1.405(6) .
C8 C9 1.367(6) .
C9 C10 1.386(7) .
C10 N2 1.327(6) .
C11 N2 1.357(5) .
C11 C12 1.460(6) .
C12 N1 1.347(5) .
C13 N4 1.320(5) .
C13 N3 1.360(5) .
C13 C14 1.464(6) .
C14 C19 1.379(6) .
C14 C15 1.384(6) .
C15 C16 1.371(7) .
C16 C17 1.375(7) .
C17 C18 1.357(7) .
C18 C19 1.376(6) .
C20 O7 1.242(6) .
C20 O8 1.261(5) .
C20 C21 1.499(7) .
C22 O5 1.255(5) .
C22 O6 1.259(5) 2_565
C22 C23 1.495(6) .
C24 O1 1.244(5) .
C24 O2 1.263(5) .
C24 C25 1.488(7) .
N1 Sm1 2.667(3) .
N2 Sm1 2.585(3) .
O1 Sm1 2.507(3) .
O2 Sm1 2.508(3) .
O5 Sm1 2.367(3) .
O6 C22 1.259(5) 2_565
O6 Sm1 2.366(3) .
O7 Sm1 2.450(3) .
O8 Sm1 2.369(3) 2_565
O8 Sm1 2.674(3) .
Sm1 O8 2.369(3) 2_565
Sm1 Sm1 3.9621(6) 2_565
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
N3 H3N O2 0.86 1.99 2.796(4) 155.7 2_666
