#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:23:38 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059376.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_7059376
loop_
_publ_author_name
'Zhang, Jinfang'
'Xia, Hongchen'
'Ren, Simeng'
'Jia, Wen'
'Zhang, Chi'
_publ_section_title
;
 Three AIE-ligand-based Cu(i) coordination polymers: synthesis, structures
 and luminescence sensing of TNP
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5285
_journal_page_last               5292
_journal_paper_doi               10.1039/D0NJ00207K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C52 H38 Cu2 N6 O S'
_chemical_formula_sum            'C52 H38 Cu2 N6 O S'
_chemical_formula_weight         922.02
_chemical_name_common
Catena-[4,4'-((9H-fluoren-9-ylidene)methylene)dipyridine-Copper(I)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2015/6
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.762(2)
_cell_length_b                   21.7317(16)
_cell_length_c                   9.6199(10)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4039
_cell_measurement_theta_min      2.9605
_cell_volume                     4549.5(7)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_min         1.324
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6382
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0680
_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)+(0.1225P)²+15.9291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2129
_reflns_number_total             2179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00207k2.cif
_cod_data_source_block           A
_cod_depositor_comments
;Adding full bibliography for 7059375--7059377.cif.

 Adding full bibliography for 7059375--7059377.cif.
;
_cod_database_code               7059376
_shelx_shelxl_version_number     2015/6
_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.
;
_shelx_estimated_absorpt_t_min   0.6382
_shelx_estimated_absorpt_t_max   0.7454
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z-1/2'
'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
Cu1 Cu 0.47108(5) 0.27450(5) 0.500000 0.0471(3) Uani 1 2 d S T P . .
N1' N 0.4977(6) 0.2803(5) 0.6817(12) 0.0325(13) Uiso 0.5 1 d . . P A -1
C1' C 0.5056(7) 0.2731(7) 0.8005(14) 0.0325(13) Uiso 0.5 1 d . . P A -1
N2 N 0.4168(3) 0.1871(3) 0.500000 0.0394(14) Uani 1 2 d S T P A .
N3 N 0.1086(3) 0.1652(3) 0.500000 0.0379(14) Uani 1 2 d S T P . .
C1 C 0.1346(3) 0.1452(3) 0.3823(6) 0.0484(13) Uani 1 1 d . U . . .
H1 H 0.115970 0.156570 0.296830 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1862(3) 0.1095(3) 0.3772(6) 0.0477(13) Uani 1 1 d . U . . .
H2 H 0.203447 0.098349 0.290082 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2133(3) 0.0895(4) 0.500000 0.0351(16) Uani 1 2 d S T P . .
C4 C 0.2715(3) 0.0550(4) 0.500000 0.0345(18) Uani 1 2 d S T P . .
C5 C 0.3257(3) 0.0970(4) 0.500000 0.0377(16) Uani 1 2 d S T P . .
C6 C 0.3504(3) 0.1189(3) 0.3776(6) 0.0534(14) Uani 1 1 d . U . . .
H6 H 0.336352 0.103698 0.290643 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3960(3) 0.1634(3) 0.3832(7) 0.0532(14) Uani 1 1 d . U . . .
H7 H 0.413107 0.177566 0.298209 0.064 Uiso 1 1 calc R U . A .
C8 C 0.2763(3) -0.0053(4) 0.500000 0.0364(18) Uani 1 2 d S T P . .
C9 C 0.3337(3) -0.0443(4) 0.500000 0.0425(18) Uani 1 2 d S T P . .
C10 C 0.3927(6) -0.0302(5) 0.500000 0.067(3) Uani 1 2 d S TU P . .
H10 H 0.404709 0.011852 0.500000 0.080 Uiso 1 2 calc R U P . .
C11 C 0.4376(5) -0.0756(6) 0.500000 0.070(3) Uani 1 2 d S TU P . .
H11 H 0.479850 -0.064686 0.500000 0.084 Uiso 1 2 calc R U P . .
C12 C 0.4205(5) -0.1354(5) 0.500000 0.063(2) Uani 1 2 d S TU P . .
H12 H 0.451246 -0.166428 0.500000 0.075 Uiso 1 2 calc R U P . .
C13 C 0.3614(4) -0.1516(5) 0.500000 0.054(2) Uani 1 2 d S TU P . .
H13 H 0.349778 -0.193710 0.500000 0.065 Uiso 1 2 calc R U P . .
C14 C 0.3167(4) -0.1051(4) 0.500000 0.0383(16) Uani 1 2 d S T P . .
C15 C 0.2490(4) -0.1098(4) 0.500000 0.0384(16) Uani 1 2 d S T P . .
C16 C 0.2125(5) -0.1624(5) 0.500000 0.057(2) Uani 1 2 d S TU P . .
H16 H 0.230246 -0.202376 0.500000 0.069 Uiso 1 2 calc R U P . .
C17 C 0.1495(5) -0.1544(5) 0.500000 0.057(2) Uani 1 2 d S TU P . .
H17 H 0.122969 -0.189143 0.500000 0.068 Uiso 1 2 calc R U P . .
C18 C 0.1254(5) -0.0959(5) 0.500000 0.061(2) Uani 1 2 d S TU P . .
H18 H 0.082017 -0.091123 0.500000 0.073 Uiso 1 2 calc R U P . .
C19 C 0.1618(4) -0.0441(4) 0.500000 0.0427(17) Uani 1 2 d S T P . .
H19 H 0.144018 -0.004129 0.500000 0.051 Uiso 1 2 calc R U P . .
C20 C 0.2253(3) -0.0517(4) 0.500000 0.0335(18) Uani 1 2 d S T P . .
S1A S 0.0331(3) 0.0100(4) 0.2858(6) 0.0535(17) Uani 0.25 1 d D . P B -1
C1A C 0.007(2) -0.0616(10) 0.234(6) 0.065(10) Uiso 0.25 1 d D . P B -1
H1AA H 0.016637 -0.067717 0.135469 0.098 Uiso 0.25 1 calc R U P B -1
H1AB H 0.027659 -0.093485 0.289302 0.098 Uiso 0.25 1 calc R U P B -1
H1AC H -0.037300 -0.064135 0.248259 0.098 Uiso 0.25 1 calc R U P B -1
C2A C -0.0247(14) 0.0489(19) 0.199(3) 0.059(8) Uiso 0.25 1 d D . P B -1
H2AA H -0.018066 0.045559 0.098421 0.088 Uiso 0.25 1 calc R U P B -1
H2AB H -0.064551 0.030896 0.222997 0.088 Uiso 0.25 1 calc R U P B -1
H2AC H -0.024116 0.092390 0.226072 0.088 Uiso 0.25 1 calc R U P B -1
O1A O 0.0182(9) 0.0183(10) 0.437(2) 0.065(5) Uiso 0.25 1 d . . P B -1
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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'
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
_geom_angle_publ_flag
N1' Cu1 N3 102.1(4) . 13_556 ?
N1' Cu1 N2 102.9(4) . . ?
N3 Cu1 N2 95.2(2) 13_556 . ?
C1' N1' Cu1 164.8(12) . . ?
C7 N2 C7 117.2(7) 10_556 . ?
C7 N2 Cu1 120.9(4) 10_556 . ?
C7 N2 Cu1 120.9(4) . . ?
C1 N3 C1 115.6(7) . 10_556 ?
C1 N3 Cu1 122.2(3) . 13_556 ?
C1 N3 Cu1 122.2(3) 10_556 13_556 ?
N3 C1 C2 124.2(6) . . ?
N3 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C2 116.4(7) 10_556 . ?
C2 C3 C4 121.6(3) 10_556 . ?
C2 C3 C4 121.6(3) . . ?
C8 C4 C3 125.1(7) . . ?
C8 C4 C5 123.3(6) . . ?
C3 C4 C5 111.6(7) . . ?
C6 C5 C6 117.3(7) 10_556 . ?
C6 C5 C4 121.3(4) 10_556 . ?
C6 C5 C4 121.3(4) . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N2 C7 C6 123.5(6) . . ?
N2 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C4 C8 C20 127.8(6) . . ?
C4 C8 C9 128.6(6) . . ?
C20 C8 C9 103.6(7) . . ?
C10 C9 C14 119.1(8) . . ?
C10 C9 C8 132.5(9) . . ?
C14 C9 C8 108.4(7) . . ?
C9 C10 C11 121.3(11) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.4(12) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 121.2(11) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.6(9) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 120.5(8) . . ?
C9 C14 C15 109.7(6) . . ?
C13 C14 C15 129.9(8) . . ?
C20 C15 C16 123.0(8) . . ?
C20 C15 C14 108.2(6) . . ?
C16 C15 C14 128.8(8) . . ?
C17 C16 C15 117.5(10) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 119.7(10) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 122.5(10) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 118.2(9) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C15 C20 C19 119.1(7) . . ?
C15 C20 C8 110.0(6) . . ?
C19 C20 C8 130.9(8) . . ?
O1A S1A C1A 109(2) . . ?
O1A S1A C2A 104.6(15) . . ?
C1A S1A C2A 94(2) . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1' 1.846(12) . ?
Cu1 N3 2.174(6) 13_556 ?
Cu1 N2 2.237(7) . ?
N1' C1' 1.167(11) . ?
N2 C7 1.316(7) 10_556 ?
N2 C7 1.316(7) . ?
N3 C1 1.338(7) . ?
N3 C1 1.338(7) 10_556 ?
C1 C2 1.365(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.473(10) . ?
C4 C8 1.314(14) . ?
C4 C5 1.492(10) . ?
C5 C6 1.379(7) 10_556 ?
C5 C6 1.379(7) . ?
C6 C7 1.387(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C20 1.499(10) . ?
C8 C9 1.511(10) . ?
C9 C10 1.320(15) . ?
C9 C14 1.371(13) . ?
C10 C11 1.387(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.351(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.335(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.477(11) . ?
C15 C20 1.364(12) . ?
C15 C16 1.393(14) . ?
C16 C17 1.382(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(11) . ?
C19 H19 0.9500 . ?
S1A O1A 1.50(2) . ?
S1A C1A 1.73(2) . ?
S1A C2A 1.73(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1' C1' 89(4) 13_556 . . . ?
N2 Cu1 N1' C1' -9(4) . . . . ?
C1 N3 C1 C2 -3.5(11) 10_556 . . . ?
Cu1 N3 C1 C2 177.1(5) 13_556 . . . ?
N3 C1 C2 C3 2.9(10) . . . . ?
C1 C2 C3 C2 -1.9(12) . . . 10_556 ?
C1 C2 C3 C4 -175.2(7) . . . . ?
C2 C3 C4 C8 93.5(7) 10_556 . . . ?
C2 C3 C4 C8 -93.5(7) . . . . ?
C2 C3 C4 C5 -86.5(7) 10_556 . . . ?
C2 C3 C4 C5 86.5(7) . . . . ?
C8 C4 C5 C6 -92.2(6) . . . 10_556 ?
C3 C4 C5 C6 87.8(6) . . . 10_556 ?
C8 C4 C5 C6 92.2(6) . . . . ?
C3 C4 C5 C6 -87.8(6) . . . . ?
C6 C5 C6 C7 -3.2(12) 10_556 . . . ?
C4 C5 C6 C7 172.5(6) . . . . ?
C7 N2 C7 C6 5.2(13) 10_556 . . . ?
Cu1 N2 C7 C6 -163.7(5) . . . . ?
C5 C6 C7 N2 -1.1(11) . . . . ?
C3 C4 C8 C20 0.0 . . . . ?
C5 C4 C8 C20 180.0 . . . . ?
C3 C4 C8 C9 180.0 . . . . ?
C5 C4 C8 C9 0.0 . . . . ?
C4 C8 C9 C10 0.0 . . . . ?
C20 C8 C9 C10 180.0 . . . . ?
C4 C8 C9 C14 180.0 . . . . ?
C20 C8 C9 C14 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 180.0 . . . . ?
C10 C9 C14 C15 180.0 . . . . ?
C8 C9 C14 C15 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 180.0 . . . . ?
C9 C14 C15 C20 0.0 . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C9 C14 C15 C16 180.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 180.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 180.0 . . . . ?
C16 C15 C20 C8 180.0 . . . . ?
C14 C15 C20 C8 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C8 180.0 . . . . ?
C4 C8 C20 C15 180.0 . . . . ?
C9 C8 C20 C15 0.0 . . . . ?
C4 C8 C20 C19 0.0 . . . . ?
C9 C8 C20 C19 180.0 . . . . ?
