#------------------------------------------------------------------------------
#$Date: 2019-11-15 01:12:50 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701915.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_7701915
loop_
_publ_author_name
'Sun, Ai-Huan'
'Wei, Qi'
'Fu, Ai-Ping'
'Han, Song-De'
'Li, Jin-Hua'
'Wang, Guo-Ming'
_publ_section_title
;
 Syntheses, structures and efficient visible light-driven photocatalytic
 properties of layered cuprous halides based on two types of building
 units.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6965
_journal_page_last               6972
_journal_paper_doi               10.1039/c7dt04733a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H27 Cu5 I8 N6'
_chemical_formula_weight         1732.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.471(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3494(10)
_cell_length_b                   15.0427(10)
_cell_length_c                   17.7803(12)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6240
_cell_measurement_theta_min      2.7170
_cell_volume                     3785.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.689
_exptl_absorpt_coefficient_mu    9.314
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.040
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5002
_reflns_number_total             6670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04733a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        3785.6(4)
_cod_database_code               7701915
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp
C1 C 0.3550(7) 0.4248(6) 1.1452(6) 0.043(2) Uani 1 1 d . .
H1 H 0.415182 0.443717 1.139662 0.051 Uiso 1 1 calc R U
C2 C 0.2805(6) 0.4334(6) 1.0843(6) 0.038(2) Uani 1 1 d . .
H2 H 0.289901 0.458941 1.038538 0.046 Uiso 1 1 calc R U
C3 C 0.1925(6) 0.4030(6) 1.0941(5) 0.035(2) Uani 1 1 d . .
C4 C 0.1829(7) 0.3679(7) 1.1654(5) 0.045(3) Uani 1 1 d . .
H4 H 0.123905 0.348135 1.173431 0.054 Uiso 1 1 calc R U
C5 C 0.2546(7) 0.3622(7) 1.2210(6) 0.050(3) Uani 1 1 d . .
H5 H 0.245434 0.338893 1.267695 0.059 Uiso 1 1 calc R U
C6 C 0.1700(7) 0.5095(7) 0.7472(6) 0.046(3) Uani 1 1 d . .
H6 H 0.227929 0.532002 0.739224 0.055 Uiso 1 1 calc R U
C7 C 0.1566(7) 0.4876(6) 0.8193(5) 0.040(2) Uani 1 1 d . .
H7 H 0.205284 0.494288 0.860435 0.048 Uiso 1 1 calc R U
C8 C 0.0687(7) 0.4550(6) 0.8299(5) 0.036(2) Uani 1 1 d . .
C9 C -0.0013(7) 0.4462(6) 0.7688(5) 0.042(2) Uani 1 1 d . .
H9 H -0.060324 0.425289 0.775490 0.051 Uiso 1 1 calc R U
C10 C 0.0147(9) 0.4677(7) 0.6983(6) 0.057(3) Uani 1 1 d . .
H10 H -0.033052 0.461194 0.656458 0.068 Uiso 1 1 calc R U
C11 C -0.2973(8) 0.3225(7) 0.9593(6) 0.052(3) Uani 1 1 d . .
H11 H -0.350298 0.326477 0.921534 0.063 Uiso 1 1 calc R U
C12 C -0.2124(7) 0.3487(7) 0.9446(6) 0.043(2) Uani 1 1 d . .
H12 H -0.206810 0.370866 0.896685 0.051 Uiso 1 1 calc R U
C13 C -0.1340(6) 0.3428(6) 1.0004(5) 0.031(2) Uani 1 1 d . .
C14 C -0.1429(7) 0.3089(7) 1.0692(6) 0.045(3) Uani 1 1 d . .
H14 H -0.090400 0.304039 1.107326 0.053 Uiso 1 1 calc R U
C15 C -0.2298(7) 0.2816(8) 1.0824(6) 0.054(3) Uani 1 1 d . .
H15 H -0.235867 0.256688 1.129203 0.064 Uiso 1 1 calc R U
C16 C 0.1124(7) 0.4027(6) 1.0311(5) 0.035(2) Uani 1 1 d . .
C17 C 0.0546(6) 0.4255(6) 0.9079(5) 0.035(2) Uani 1 1 d . .
C18 C -0.0389(6) 0.3733(5) 0.9870(5) 0.0274(19) Uani 1 1 d . .
C19 C 0.4210(7) 0.3795(7) 1.2748(6) 0.054(3) Uani 1 1 d . .
H19A H 0.404449 0.402350 1.321886 0.065 Uiso 1 1 calc R U
H19B H 0.474936 0.412556 1.263303 0.065 Uiso 1 1 calc R U
C20 C 0.4443(10) 0.2829(9) 1.2829(8) 0.084(5) Uani 1 1 d . .
H20A H 0.388854 0.250196 1.289574 0.126 Uiso 1 1 calc R U
H20B H 0.492702 0.274099 1.326407 0.126 Uiso 1 1 calc R U
H20C H 0.466482 0.262356 1.237840 0.126 Uiso 1 1 calc R U
C21 C 0.1253(12) 0.5249(13) 0.6167(8) 0.118(5) Uani 1 1 d D .
H21A H 0.183334 0.495394 0.609475 0.142 Uiso 1 1 calc R U
H21B H 0.136175 0.588551 0.616586 0.142 Uiso 1 1 calc R U
C22 C 0.0491(12) 0.5014(12) 0.5534(8) 0.118(5) Uani 1 1 d D .
H22A H 0.056322 0.440633 0.538827 0.178 Uiso 1 1 calc R U
H22B H 0.052393 0.539490 0.510574 0.178 Uiso 1 1 calc R U
H22C H -0.011064 0.508748 0.569569 0.178 Uiso 1 1 calc R U
C23 C -0.3994(11) 0.2564(13) 1.0411(10) 0.118(5) Uani 1 1 d D .
H23A H -0.444431 0.257674 0.994022 0.142 Uiso 1 1 calc R U
H23B H -0.394308 0.195865 1.060280 0.142 Uiso 1 1 calc R U
C24 C -0.4286(11) 0.3171(12) 1.0979(10) 0.118(5) Uani 1 1 d D .
H24A H -0.379721 0.320067 1.141772 0.177 Uiso 1 1 calc R U
H24B H -0.485783 0.295624 1.112928 0.177 Uiso 1 1 calc R U
H24C H -0.439256 0.375357 1.076075 0.177 Uiso 1 1 calc R U
Cu1 Cu -0.11943(9) 0.17192(9) 0.29030(8) 0.0510(3) Uani 1 1 d . .
Cu2 Cu 0.03724(9) 0.15043(9) 0.22812(8) 0.0501(3) Uani 1 1 d . .
Cu3 Cu 0.20802(9) 0.08803(9) 0.07370(8) 0.0503(3) Uani 1 1 d . .
Cu4 Cu 0.08964(10) -0.03410(10) -0.01408(9) 0.0606(4) Uani 1 1 d . .
Cu5 Cu 0.32661(11) 0.28517(9) -0.08058(8) 0.0571(4) Uani 1 1 d . .
I1 I -0.28177(5) 0.25369(5) 0.29426(4) 0.0515(2) Uani 1 1 d . .
I2 I -0.08205(5) 0.06573(5) 0.41119(4) 0.04962(19) Uani 1 1 d . .
I3 I -0.11041(5) 0.06748(5) 0.16803(4) 0.04659(19) Uani 1 1 d . .
I4 I 0.01458(5) 0.29456(5) 0.30056(5) 0.0529(2) Uani 1 1 d . .
I5 I 0.20674(4) 0.11303(4) 0.22281(4) 0.04125(17) Uani 1 1 d . .
I6 I 0.04807(5) 0.13842(4) -0.00980(4) 0.04261(18) Uani 1 1 d . .
I7 I 0.25367(5) -0.07924(4) 0.06047(4) 0.04524(18) Uani 1 1 d . .
I8 I 0.34166(5) 0.19838(5) 0.04114(4) 0.04952(19) Uani 1 1 d . .
N1 N 0.3404(6) 0.3890(5) 1.2121(5) 0.040(2) Uani 1 1 d . .
N2 N 0.1007(7) 0.4988(6) 0.6886(5) 0.052(2) Uani 1 1 d . .
N3 N -0.3054(5) 0.2905(5) 1.0288(5) 0.045(2) Uani 1 1 d . .
N4 N 0.1299(5) 0.4293(5) 0.9633(5) 0.0393(19) Uani 1 1 d . .
N5 N -0.0309(6) 0.3982(5) 0.9154(4) 0.0376(18) Uani 1 1 d . .
N6 N 0.0293(5) 0.3760(5) 1.0464(4) 0.0324(17) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 120.6(9) . .
C3 C2 C1 118.1(9) . .
C2 C3 C4 117.8(9) . .
C2 C3 C16 121.5(9) . .
C4 C3 C16 120.6(8) . .
C5 C4 C3 121.8(10) . .
C4 C5 N1 121.3(10) . .
N2 C6 C7 120.3(10) . .
C6 C7 C8 118.8(9) . .
C9 C8 C7 119.4(9) . .
C9 C8 C17 121.1(9) . .
C7 C8 C17 119.4(8) . .
C10 C9 C8 120.2(10) . .
C9 C10 N2 119.9(10) . .
C12 C11 N3 120.0(9) . .
C11 C12 C13 120.0(10) . .
C14 C13 C12 119.4(9) . .
C14 C13 C18 119.0(8) . .
C12 C13 C18 121.6(8) . .
C13 C14 C15 119.5(9) . .
N3 C15 C14 120.4(10) . .
N6 C16 N4 125.8(8) . .
N6 C16 C3 117.5(8) . .
N4 C16 C3 116.7(8) . .
N5 C17 N4 126.1(9) . .
N5 C17 C8 117.0(8) . .
N4 C17 C8 116.9(8) . .
N6 C18 N5 125.4(8) . .
N6 C18 C13 117.4(8) . .
N5 C18 C13 117.2(8) . .
N1 C19 C20 107.6(9) . .
N2 C21 C22 110.7(14) . .
C24 C23 N3 104.6(13) . .
Cu5 Cu1 I1 58.26(5) 4_566 .
Cu5 Cu1 I4 94.81(6) 4_566 .
I1 Cu1 I4 107.86(5) . .
Cu5 Cu1 I2 59.32(4) 4_566 .
I1 Cu1 I2 108.60(5) . .
I4 Cu1 I2 108.35(5) . .
Cu5 Cu1 Cu2 141.15(7) 4_566 .
I1 Cu1 Cu2 150.25(7) . .
I4 Cu1 Cu2 57.62(4) . .
I2 Cu1 Cu2 100.91(6) . .
Cu5 Cu1 I3 155.20(7) 4_566 .
I1 Cu1 I3 116.78(5) . .
I4 Cu1 I3 109.26(5) . .
I2 Cu1 I3 105.72(5) . .
Cu2 Cu1 I3 56.23(4) . .
I5 Cu2 I3 128.32(6) . .
I5 Cu2 I4 114.25(5) . .
I3 Cu2 I4 117.40(6) . .
I5 Cu2 Cu1 157.53(7) . .
I3 Cu2 Cu1 62.27(4) . .
I4 Cu2 Cu1 60.54(5) . .
I7 Cu3 I6 115.70(5) . .
I7 Cu3 I8 112.23(5) . .
I6 Cu3 I8 106.82(5) . .
I7 Cu3 I5 105.43(5) . .
I6 Cu3 I5 111.73(5) . .
I8 Cu3 I5 104.43(5) . .
I7 Cu3 Cu4 57.11(4) . .
I6 Cu3 Cu4 58.75(4) . .
I8 Cu3 Cu4 132.77(7) . .
I5 Cu3 Cu4 122.79(6) . .
I7 Cu4 I6 114.00(6) . 3
I7 Cu4 I6 115.38(6) . .
I6 Cu4 I6 113.66(6) 3 .
I7 Cu4 Cu3 58.01(4) . .
I6 Cu4 Cu3 135.24(7) 3 .
I6 Cu4 Cu3 57.52(4) . .
I7 Cu4 I3 102.44(6) . 3
I6 Cu4 I3 104.60(5) 3 3
I6 Cu4 I3 104.97(5) . 3
Cu3 Cu4 I3 120.16(6) . 3
I7 Cu4 Cu4 139.76(10) . 3
I6 Cu4 Cu4 57.73(5) 3 3
I6 Cu4 Cu4 55.92(5) . 3
Cu3 Cu4 Cu4 98.42(8) . 3
I3 Cu4 Cu4 117.80(8) 3 3
I8 Cu5 I1 125.77(6) . 4_665
I8 Cu5 I2 121.51(6) . 4_665
I1 Cu5 I2 112.65(6) 4_665 4_665
I8 Cu5 Cu1 152.70(8) . 4_665
I1 Cu5 Cu1 61.34(5) 4_665 4_665
I2 Cu5 Cu1 61.09(5) 4_665 4_665
Cu5 I1 Cu1 60.40(5) 4_566 .
Cu5 I2 Cu1 59.59(4) 4_566 .
Cu2 I3 Cu1 61.49(4) . .
Cu2 I3 Cu4 106.22(5) . 3
Cu1 I3 Cu4 154.50(5) . 3
Cu2 I4 Cu1 61.85(4) . .
Cu2 I5 Cu3 103.46(5) . .
Cu4 I6 Cu3 110.37(5) 3 .
Cu4 I6 Cu4 66.35(6) 3 .
Cu3 I6 Cu4 63.73(4) . .
Cu4 I7 Cu3 64.87(5) . .
Cu5 I8 Cu3 123.23(5) . .
C5 N1 C1 120.4(8) . .
C5 N1 C19 120.5(9) . .
C1 N1 C19 119.2(9) . .
C6 N2 C10 121.4(9) . .
C6 N2 C21 113.8(10) . .
C10 N2 C21 124.7(10) . .
C15 N3 C11 120.7(9) . .
C15 N3 C23 120.8(11) . .
C11 N3 C23 118.2(10) . .
C16 N4 C17 113.8(8) . .
C17 N5 C18 114.0(8) . .
C18 N6 C16 114.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.354(13) .
C1 C2 1.396(14) .
C2 C3 1.381(13) .
C3 C4 1.401(13) .
C3 C16 1.467(12) .
C4 C5 1.307(13) .
C5 N1 1.329(13) .
C6 N2 1.326(13) .
C6 C7 1.367(13) .
C7 C8 1.396(13) .
C8 C9 1.360(12) .
C8 C17 1.501(13) .
C9 C10 1.350(14) .
C10 N2 1.357(15) .
C11 C12 1.345(14) .
C11 N3 1.350(14) .
C12 C13 1.376(12) .
C13 C14 1.350(13) .
C13 C18 1.496(12) .
C14 C15 1.368(14) .
C15 N3 1.327(13) .
C16 N6 1.328(11) .
C16 N4 1.333(12) .
C17 N5 1.321(12) .
C17 N4 1.337(12) .
C18 N6 1.317(11) .
C18 N5 1.351(11) .
C19 N1 1.475(12) .
C19 C20 1.492(16) .
C21 N2 1.436(17) .
C21 C22 1.478(9) .
C23 C24 1.473(9) .
C23 N3 1.494(17) .
Cu1 Cu5 2.6213(19) 4_566
Cu1 I1 2.6455(15) .
Cu1 I4 2.6494(15) .
Cu1 I2 2.6607(15) .
Cu1 Cu2 2.6830(19) .
Cu1 I3 2.7026(15) .
Cu2 I5 2.5133(14) .
Cu2 I3 2.5381(14) .
Cu2 I4 2.5697(15) .
Cu3 I7 2.6205(15) .
Cu3 I6 2.6316(14) .
Cu3 I8 2.6708(15) .
Cu3 I5 2.6808(15) .
Cu3 Cu4 2.797(2) .
Cu4 I7 2.5944(15) .
Cu4 I6 2.6123(16) 3
Cu4 I6 2.6667(16) .
Cu4 I3 2.8465(18) 3
Cu4 Cu4 2.889(3) 3
Cu5 I8 2.5062(16) .
Cu5 I1 2.5639(16) 4_665
Cu5 I2 2.6139(15) 4_665
