#------------------------------------------------------------------------------
#$Date: 2021-02-26 13:10:29 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560702.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_1560702
loop_
_publ_author_name
'Wu, Yu'
'Lu, Lu'
'Feng, Jianshen'
'Li, Yulong'
'Sun, Yanchun'
'Ma, Aiqing'
_publ_section_title
;
 Design and construction of diverse structures of coordination polymers:
 Photocatalytic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2016.10.021
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C58 H36 Cu N6 O10'
_chemical_formula_weight         1040.47
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.791(9)
_cell_angle_beta                 93.295(9)
_cell_angle_gamma                105.981(9)
_cell_formula_units_Z            1
_cell_length_a                   9.346(7)
_cell_length_b                   10.627(8)
_cell_length_c                   13.270(10)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0354
_cell_measurement_theta_min      2.6004
_cell_volume                     1183.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  bruker-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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9496
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             535
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.0954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3513
_reflns_number_total             4180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-213.cif
_cod_data_source_block           ww4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1560702
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 1.0000 0.02492(15) Uani 1 2 d S . .
O1 O 0.29097(17) 0.88237(16) 0.93880(13) 0.0286(4) Uani 1 1 d . . .
O2 O 0.38770(19) 0.7085(2) 0.90162(18) 0.0495(5) Uani 1 1 d . . .
O3 O -0.2576(2) 0.7962(2) 0.92413(19) 0.0538(6) Uani 1 1 d . . .
O4 O -0.40706(19) 0.57808(19) 0.88498(19) 0.0549(6) Uani 1 1 d . . .
H4 H -0.4744 0.6173 0.8925 0.082 Uiso 1 1 calc R . .
O5 O -0.06991(18) 0.28570(16) 0.85754(13) 0.0309(4) Uani 1 1 d . . .
N1 N 0.4693(2) -0.03142(19) 0.13913(15) 0.0264(4) Uani 1 1 d . . .
N2 N 0.3332(2) -0.24087(19) 0.42213(15) 0.0262(4) Uani 1 1 d . . .
N3 N 0.2774(3) -0.6901(3) 0.4826(2) 0.0581(7) Uani 1 1 d . . .
C1 C 0.4666(2) -0.1590(2) 0.25832(18) 0.0248(5) Uani 1 1 d . . .
H1A H 0.4927 -0.2314 0.2747 0.030 Uiso 1 1 calc R . .
C2 C 0.5040(3) -0.1313(2) 0.16635(19) 0.0278(5) Uani 1 1 d . . .
H2A H 0.5565 -0.1855 0.1208 0.033 Uiso 1 1 calc R . .
C3 C 0.4000(3) 0.0464(3) 0.2062(2) 0.0390(6) Uani 1 1 d . . .
H3A H 0.3771 0.1195 0.1888 0.047 Uiso 1 1 calc R . .
C4 C 0.3600(3) 0.0259(3) 0.2994(2) 0.0364(6) Uani 1 1 d . . .
H4A H 0.3116 0.0846 0.3449 0.044 Uiso 1 1 calc R . .
C5 C 0.3906(2) -0.0803(2) 0.32653(17) 0.0212(5) Uani 1 1 d . . .
C6 C 0.3358(2) -0.1144(2) 0.42090(17) 0.0210(5) Uani 1 1 d . . .
C7 C 0.2821(2) -0.0231(2) 0.49895(17) 0.0224(5) Uani 1 1 d . . .
H7A H 0.2914 0.0675 0.4974 0.027 Uiso 1 1 calc R . .
C8 C 0.2149(2) -0.0640(2) 0.57914(18) 0.0227(5) Uani 1 1 d . . .
C9 C 0.2147(3) -0.1941(2) 0.58148(18) 0.0270(5) Uani 1 1 d . . .
H9A H 0.1732 -0.2258 0.6359 0.032 Uiso 1 1 calc R . .
C10 C 0.2762(3) -0.2778(2) 0.50306(18) 0.0266(5) Uani 1 1 d . . .
C11 C 0.2761(3) -0.4194(3) 0.4995(2) 0.0331(6) Uani 1 1 d . . .
C12 C 0.3175(4) -0.4482(3) 0.5893(2) 0.0465(7) Uani 1 1 d . . .
H12A H 0.3445 -0.3773 0.6587 0.056 Uiso 1 1 calc R . .
C13 C 0.3188(4) -0.5832(3) 0.5759(3) 0.0601(9) Uani 1 1 d . . .
H13A H 0.3517 -0.6003 0.6379 0.072 Uiso 1 1 calc R . .
C14 C 0.2332(5) -0.6616(3) 0.3976(3) 0.0625(10) Uani 1 1 d . . .
H14A H 0.1999 -0.7363 0.3302 0.075 Uiso 1 1 calc R . .
C15 C 0.2325(4) -0.5303(3) 0.4007(2) 0.0527(8) Uani 1 1 d . . .
H15A H 0.2028 -0.5159 0.3367 0.063 Uiso 1 1 calc R . .
C16 C 0.1417(2) 0.0274(2) 0.65431(18) 0.0219(5) Uani 1 1 d . . .
C17 C 0.0972(3) 0.1273(2) 0.62420(18) 0.0251(5) Uani 1 1 d . . .
H17A H 0.1134 0.1347 0.5560 0.030 Uiso 1 1 calc R . .
C18 C 0.0300(3) 0.2157(2) 0.69113(19) 0.0267(5) Uani 1 1 d . . .
H18A H 0.0014 0.2831 0.6691 0.032 Uiso 1 1 calc R . .
C19 C 0.0050(2) 0.2052(2) 0.78999(18) 0.0237(5) Uani 1 1 d . . .
C20 C 0.0459(3) 0.1060(2) 0.82209(19) 0.0291(5) Uani 1 1 d . . .
H20A H 0.0275 0.0984 0.8899 0.035 Uiso 1 1 calc R . .
C21 C 0.1138(3) 0.0181(2) 0.75451(19) 0.0267(5) Uani 1 1 d . . .
H21A H 0.1418 -0.0494 0.7768 0.032 Uiso 1 1 calc R . .
C22 C -0.0435(2) 0.4241(2) 0.86381(17) 0.0227(5) Uani 1 1 d . . .
C23 C 0.0997(2) 0.5120(2) 0.87081(17) 0.0237(5) Uani 1 1 d . . .
H23A H 0.1830 0.4765 0.8639 0.028 Uiso 1 1 calc R . .
C24 C 0.1211(2) 0.6533(2) 0.88819(17) 0.0214(5) Uani 1 1 d . . .
C25 C -0.0024(2) 0.7036(2) 0.89668(17) 0.0224(5) Uani 1 1 d . . .
H25A H 0.0113 0.7993 0.9078 0.027 Uiso 1 1 calc R . .
C26 C -0.1454(2) 0.6137(2) 0.88884(18) 0.0244(5) Uani 1 1 d . . .
C27 C -0.1667(2) 0.4729(2) 0.87271(18) 0.0243(5) Uani 1 1 d . . .
H27A H -0.2644 0.4115 0.8679 0.029 Uiso 1 1 calc R . .
C28 C 0.2779(2) 0.7531(2) 0.90919(18) 0.0259(5) Uani 1 1 d . . .
C29 C -0.2738(3) 0.6730(3) 0.9005(2) 0.0307(6) 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'
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'
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
O1 Cu1 O1 180.0 . 2_677
O1 Cu1 N1 90.72(8) . 2_666
O1 Cu1 N1 89.28(8) 2_677 2_666
O1 Cu1 N1 89.28(8) . 1_566
O1 Cu1 N1 90.72(8) 2_677 1_566
N1 Cu1 N1 180.000(1) 2_666 1_566
C28 O1 Cu1 111.82(14) . .
C29 O4 H4 109.5 . .
C19 O5 C22 118.59(17) . .
C3 N1 C2 117.5(2) . .
C3 N1 Cu1 117.77(16) . 1_544
C2 N1 Cu1 124.52(16) . 1_544
C6 N2 C10 117.24(19) . .
C13 N3 C14 115.7(2) . .
C2 C1 C5 119.7(2) . .
C2 C1 H1A 120.2 . .
C5 C1 H1A 120.2 . .
N1 C2 C1 122.7(2) . .
N1 C2 H2A 118.7 . .
C1 C2 H2A 118.7 . .
N1 C3 C4 123.2(2) . .
N1 C3 H3A 118.4 . .
C4 C3 H3A 118.4 . .
C3 C4 C5 119.8(2) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C4 C5 C1 117.1(2) . .
C4 C5 C6 121.3(2) . .
C1 C5 C6 121.56(19) . .
N2 C6 C7 122.6(2) . .
N2 C6 C5 115.90(19) . .
C7 C6 C5 121.4(2) . .
C8 C7 C6 120.4(2) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C7 C8 C9 116.8(2) . .
C7 C8 C16 120.0(2) . .
C9 C8 C16 123.1(2) . .
C8 C9 C10 119.5(2) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 123.3(2) . .
N2 C10 C11 114.5(2) . .
C9 C10 C11 122.1(2) . .
C12 C11 C15 117.4(2) . .
C12 C11 C10 123.5(2) . .
C15 C11 C10 119.1(2) . .
C11 C12 C13 118.6(3) . .
C11 C12 H12A 120.7 . .
C13 C12 H12A 120.7 . .
N3 C13 C12 124.8(3) . .
N3 C13 H13A 117.6 . .
C12 C13 H13A 117.6 . .
N3 C14 C15 124.4(3) . .
N3 C14 H14A 117.8 . .
C15 C14 H14A 117.8 . .
C14 C15 C11 119.0(3) . .
C14 C15 H15A 120.5 . .
C11 C15 H15A 120.5 . .
C21 C16 C17 117.5(2) . .
C21 C16 C8 123.3(2) . .
C17 C16 C8 119.3(2) . .
C18 C17 C16 121.7(2) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C19 C18 C17 119.6(2) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
C18 C19 C20 120.4(2) . .
C18 C19 O5 121.9(2) . .
C20 C19 O5 117.6(2) . .
C19 C20 C21 119.7(2) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C20 C21 C16 121.2(2) . .
C20 C21 H21A 119.4 . .
C16 C21 H21A 119.4 . .
C27 C22 C23 121.3(2) . .
C27 C22 O5 116.26(19) . .
C23 C22 O5 122.18(19) . .
C22 C23 C24 119.5(2) . .
C22 C23 H23A 120.2 . .
C24 C23 H23A 120.2 . .
C25 C24 C23 119.67(19) . .
C25 C24 C28 120.1(2) . .
C23 C24 C28 119.93(19) . .
C26 C25 C24 120.0(2) . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 120.5(2) . .
C25 C26 C29 118.0(2) . .
C27 C26 C29 121.5(2) . .
C22 C27 C26 119.1(2) . .
C22 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
O2 C28 O1 122.9(2) . .
O2 C28 C24 120.1(2) . .
O1 C28 C24 116.88(19) . .
O3 C29 O4 123.0(2) . .
O3 C29 C26 123.3(2) . .
O4 C29 C26 113.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9641(19) .
Cu1 O1 1.9641(19) 2_677
Cu1 N1 2.002(2) 2_666
Cu1 N1 2.002(2) 1_566
O1 C28 1.270(3) .
O2 C28 1.239(3) .
O3 C29 1.207(3) .
O4 C29 1.325(3) .
O4 H4 0.8400 .
O5 C19 1.391(3) .
O5 C22 1.396(3) .
N1 C3 1.335(3) .
N1 C2 1.336(3) .
N1 Cu1 2.002(2) 1_544
N2 C6 1.343(3) .
N2 C10 1.347(3) .
N3 C13 1.330(4) .
N3 C14 1.332(4) .
C1 C2 1.387(3) .
C1 C5 1.391(3) .
C1 H1A 0.9500 .
C2 H2A 0.9500 .
C3 C4 1.378(4) .
C3 H3A 0.9500 .
C4 C5 1.383(3) .
C4 H4A 0.9500 .
C5 C6 1.492(3) .
C6 C7 1.395(3) .
C7 C8 1.393(3) .
C7 H7A 0.9500 .
C8 C9 1.393(3) .
C8 C16 1.491(3) .
C9 C10 1.399(3) .
C9 H9A 0.9500 .
C10 C11 1.490(3) .
C11 C12 1.383(4) .
C11 C15 1.397(4) .
C12 C13 1.391(4) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.383(4) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.398(3) .
C16 C17 1.400(3) .
C17 C18 1.384(3) .
C17 H17A 0.9500 .
C18 C19 1.380(3) .
C18 H18A 0.9500 .
C19 C20 1.389(3) .
C20 C21 1.390(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C27 1.384(3) .
C22 C23 1.384(3) .
C23 C24 1.399(3) .
C23 H23A 0.9500 .
C24 C25 1.395(3) .
C24 C28 1.502(3) .
C25 C26 1.388(3) .
C25 H25A 0.9500 .
C26 C27 1.395(3) .
C26 C29 1.496(3) .
C27 H27A 0.9500 .
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
O1 Cu1 O1 C28 23.6(3) 2_677 . . .
N1 Cu1 O1 C28 100.20(16) 2_666 . . .
N1 Cu1 O1 C28 -79.80(16) 1_566 . . .
C3 N1 C2 C1 2.1(3) . . . .
Cu1 N1 C2 C1 -173.04(16) 1_544 . . .
C5 C1 C2 N1 -0.4(3) . . . .
C2 N1 C3 C4 -1.7(4) . . . .
Cu1 N1 C3 C4 173.8(2) 1_544 . . .
N1 C3 C4 C5 -0.5(4) . . . .
C3 C4 C5 C1 2.2(4) . . . .
C3 C4 C5 C6 -174.0(2) . . . .
C2 C1 C5 C4 -1.8(3) . . . .
C2 C1 C5 C6 174.44(19) . . . .
C10 N2 C6 C7 -0.2(3) . . . .
C10 N2 C6 C5 -176.29(19) . . . .
C4 C5 C6 N2 161.6(2) . . . .
C1 C5 C6 N2 -14.5(3) . . . .
C4 C5 C6 C7 -14.6(3) . . . .
C1 C5 C6 C7 169.4(2) . . . .
N2 C6 C7 C8 -3.6(3) . . . .
C5 C6 C7 C8 172.25(19) . . . .
C6 C7 C8 C9 4.6(3) . . . .
C6 C7 C8 C16 -172.83(19) . . . .
C7 C8 C9 C10 -2.0(3) . . . .
C16 C8 C9 C10 175.3(2) . . . .
C6 N2 C10 C9 2.9(3) . . . .
C6 N2 C10 C11 179.8(2) . . . .
C8 C9 C10 N2 -1.8(4) . . . .
C8 C9 C10 C11 -178.5(2) . . . .
N2 C10 C11 C12 137.0(3) . . . .
C9 C10 C11 C12 -46.0(4) . . . .
N2 C10 C11 C15 -42.8(3) . . . .
C9 C10 C11 C15 134.1(3) . . . .
C15 C11 C12 C13 2.3(4) . . . .
C10 C11 C12 C13 -177.5(3) . . . .
C14 N3 C13 C12 0.5(5) . . . .
C11 C12 C13 N3 -2.7(5) . . . .
C13 N3 C14 C15 1.9(5) . . . .
N3 C14 C15 C11 -2.1(6) . . . .
C12 C11 C15 C14 -0.1(5) . . . .
C10 C11 C15 C14 179.7(3) . . . .
C7 C8 C16 C21 -159.7(2) . . . .
C9 C8 C16 C21 23.1(3) . . . .
C7 C8 C16 C17 20.8(3) . . . .
C9 C8 C16 C17 -156.5(2) . . . .
C21 C16 C17 C18 1.0(3) . . . .
C8 C16 C17 C18 -179.4(2) . . . .
C16 C17 C18 C19 -0.4(3) . . . .
C17 C18 C19 C20 -0.4(3) . . . .
C17 C18 C19 O5 -176.2(2) . . . .
C22 O5 C19 C18 -37.9(3) . . . .
C22 O5 C19 C20 146.2(2) . . . .
C18 C19 C20 C21 0.7(3) . . . .
O5 C19 C20 C21 176.6(2) . . . .
C19 C20 C21 C16 -0.1(4) . . . .
C17 C16 C21 C20 -0.7(3) . . . .
C8 C16 C21 C20 179.7(2) . . . .
C19 O5 C22 C27 142.5(2) . . . .
C19 O5 C22 C23 -43.3(3) . . . .
C27 C22 C23 C24 0.6(3) . . . .
O5 C22 C23 C24 -173.35(19) . . . .
C22 C23 C24 C25 -0.9(3) . . . .
C22 C23 C24 C28 172.7(2) . . . .
C23 C24 C25 C26 0.6(3) . . . .
C28 C24 C25 C26 -173.0(2) . . . .
C24 C25 C26 C27 0.1(3) . . . .
C24 C25 C26 C29 178.9(2) . . . .
C23 C22 C27 C26 0.1(3) . . . .
O5 C22 C27 C26 174.41(19) . . . .
C25 C26 C27 C22 -0.5(3) . . . .
C29 C26 C27 C22 -179.2(2) . . . .
Cu1 O1 C28 O2 -12.5(3) . . . .
Cu1 O1 C28 C24 164.57(15) . . . .
C25 C24 C28 O2 -180.0(2) . . . .
C23 C24 C28 O2 6.5(3) . . . .
C25 C24 C28 O1 2.9(3) . . . .
C23 C24 C28 O1 -170.7(2) . . . .
C25 C26 C29 O3 -5.6(4) . . . .
C27 C26 C29 O3 173.1(2) . . . .
C25 C26 C29 O4 175.9(2) . . . .
C27 C26 C29 O4 -5.4(3) . . . .
