#------------------------------------------------------------------------------
#$Date: 2019-11-15 01:12:50 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/19/7701914.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_7701914
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            'C21 H21 Cu5 I8 N6'
_chemical_formula_weight         1690.34
_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                 100.412(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1195(8)
_cell_length_b                   14.7456(9)
_cell_length_c                   17.6202(10)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8300
_cell_measurement_theta_min      2.7550
_cell_volume                     3608.1(4)
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.726
_exptl_absorpt_coefficient_mu    9.768
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.122
_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    3.112
_exptl_crystal_description       blcok
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5217
_reflns_number_total             6344
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04733a2.cif
_cod_data_source_block           1
_cod_database_code               7701914
_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 0.1378(6) 0.9179(6) -0.1501(5) 0.039(2) Uani 1 1 d . .
H1 H 0.076325 0.937233 -0.145731 0.046 Uiso 1 1 calc R U
C2 C 0.2128(5) 0.9281(5) -0.0890(4) 0.0288(16) Uani 1 1 d . .
H2 H 0.202569 0.953969 -0.043025 0.035 Uiso 1 1 calc R U
C3 C 0.3049(5) 0.8990(5) -0.0971(4) 0.0257(15) Uani 1 1 d . .
C4 C 0.3167(6) 0.8633(6) -0.1667(5) 0.039(2) Uani 1 1 d . .
H4 H 0.377400 0.844802 -0.173832 0.047 Uiso 1 1 calc R U
C5 C 0.2408(6) 0.8548(6) -0.2245(5) 0.043(2) Uani 1 1 d . .
H5 H 0.249357 0.830846 -0.271651 0.052 Uiso 1 1 calc R U
C6 C 0.3412(6) 1.0086(5) 0.2588(5) 0.0365(19) Uani 1 1 d . .
H6 H 0.284091 1.034483 0.267705 0.044 Uiso 1 1 calc R U
C7 C 0.3510(6) 0.9870(5) 0.1852(4) 0.0328(18) Uani 1 1 d . .
H7 H 0.300308 0.996835 0.144442 0.039 Uiso 1 1 calc R U
C8 C 0.4367(5) 0.9504(5) 0.1715(4) 0.0299(17) Uani 1 1 d . .
C9 C 0.5094(6) 0.9392(5) 0.2332(5) 0.0368(19) Uani 1 1 d . .
H9 H 0.568324 0.916537 0.225195 0.044 Uiso 1 1 calc R U
C10 C 0.4979(6) 0.9606(6) 0.3062(5) 0.044(2) Uani 1 1 d . .
H10 H 0.548174 0.952945 0.347791 0.052 Uiso 1 1 calc R U
C11 C 0.8072(6) 0.8243(6) 0.0395(5) 0.040(2) Uani 1 1 d . .
H11 H 0.861438 0.826614 0.078305 0.048 Uiso 1 1 calc R U
C12 C 0.7196(6) 0.8497(5) 0.0548(5) 0.0353(18) Uani 1 1 d . .
H12 H 0.714819 0.871135 0.103651 0.042 Uiso 1 1 calc R U
C13 C 0.6392(5) 0.8441(5) -0.0009(4) 0.0255(15) Uani 1 1 d . .
C14 C 0.6477(5) 0.8114(6) -0.0732(5) 0.0375(19) Uani 1 1 d . .
H14 H 0.594149 0.806029 -0.112310 0.045 Uiso 1 1 calc R U
C15 C 0.7376(6) 0.7875(6) -0.0851(5) 0.040(2) Uani 1 1 d . .
H15 H 0.744330 0.764450 -0.133015 0.048 Uiso 1 1 calc R U
C16 C 0.3879(5) 0.9020(5) -0.0317(4) 0.0270(16) Uani 1 1 d . .
C17 C 0.4493(5) 0.9222(5) 0.0934(4) 0.0275(16) Uani 1 1 d . .
C18 C 0.5434(5) 0.8727(4) 0.0130(4) 0.0251(16) Uani 1 1 d . .
C19 C 0.0713(7) 0.8687(7) -0.2817(6) 0.065(3) Uani 1 1 d . .
H19A H 0.053672 0.805779 -0.286380 0.097 Uiso 1 1 calc R U
H19B H 0.091237 0.888603 -0.328215 0.097 Uiso 1 1 calc R U
H19C H 0.016918 0.903849 -0.273235 0.097 Uiso 1 1 calc R U
C20 C 0.4017(8) 1.0157(7) 0.3970(5) 0.056(3) Uani 1 1 d . .
H20A H 0.349632 1.057860 0.396114 0.084 Uiso 1 1 calc R U
H20B H 0.460399 1.042491 0.423523 0.084 Uiso 1 1 calc R U
H20C H 0.388508 0.961435 0.423319 0.084 Uiso 1 1 calc R U
C21 C 0.9115(6) 0.7700(7) -0.0440(6) 0.055(3) Uani 1 1 d . .
H21A H 0.907920 0.752584 -0.096963 0.082 Uiso 1 1 calc R U
H21B H 0.934951 0.719982 -0.011088 0.082 Uiso 1 1 calc R U
H21C H 0.954579 0.820574 -0.032534 0.082 Uiso 1 1 calc R U
Cu1 Cu 0.53229(8) 0.35118(7) 0.22706(7) 0.0446(3) Uani 1 1 d . .
Cu2 Cu 0.40554(8) 0.46453(7) 0.01500(7) 0.0504(3) Uani 1 1 d . .
Cu3 Cu 0.29052(7) 0.58703(7) -0.07310(6) 0.0409(3) Uani 1 1 d . .
Cu4 Cu 0.18010(8) 0.78635(8) 0.08220(6) 0.0477(3) Uani 1 1 d . .
Cu5 Cu 0.12902(8) 0.82833(8) 0.21188(6) 0.0447(3) Uani 1 1 d . .
I1 I 0.50705(4) 0.20662(4) 0.29769(4) 0.04985(18) Uani 1 1 d . .
I2 I 0.38062(4) 0.43507(4) 0.16610(3) 0.04269(16) Uani 1 1 d . .
I3 I 0.23680(4) 0.41880(3) -0.06158(3) 0.03615(14) Uani 1 1 d . .
I4 I 0.45401(3) 0.63967(3) 0.01131(3) 0.03359(14) Uani 1 1 d . .
I5 I 0.29650(4) 0.60896(4) -0.22260(3) 0.03763(15) Uani 1 1 d . .
I6 I 0.15397(4) 0.69714(3) -0.04091(3) 0.03621(14) Uani 1 1 d . .
I7 I 0.29429(4) 0.74229(4) 0.20758(3) 0.03937(15) Uani 1 1 d . .
I8 I 0.08751(4) 0.93911(4) 0.09097(3) 0.03730(15) Uani 1 1 d . .
N1 N 0.1529(5) 0.8809(4) -0.2146(4) 0.0356(16) Uani 1 1 d . .
N2 N 0.4116(5) 0.9933(4) 0.3170(4) 0.0361(16) Uani 1 1 d . .
N3 N 0.8152(4) 0.7960(4) -0.0310(4) 0.0341(15) Uani 1 1 d . .
N4 N 0.3714(4) 0.9268(4) 0.0377(4) 0.0288(14) Uani 1 1 d . .
N5 N 0.5352(4) 0.8946(4) 0.0847(4) 0.0295(14) Uani 1 1 d . .
N6 N 0.4716(4) 0.8763(4) -0.0477(4) 0.0286(14) 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 120.1(7) . .
C1 C2 C3 119.0(7) . .
C4 C3 C2 118.3(7) . .
C4 C3 C16 119.8(6) . .
C2 C3 C16 121.9(7) . .
C5 C4 C3 120.3(7) . .
N1 C5 C4 120.2(8) . .
N2 C6 C7 120.5(7) . .
C6 C7 C8 120.0(8) . .
C9 C8 C7 117.6(7) . .
C9 C8 C17 120.5(7) . .
C7 C8 C17 121.9(7) . .
C8 C9 C10 121.5(8) . .
N2 C10 C9 118.6(8) . .
N3 C11 C12 120.1(8) . .
C13 C12 C11 120.5(7) . .
C12 C13 C14 119.0(7) . .
C12 C13 C18 122.1(7) . .
C14 C13 C18 119.0(7) . .
C15 C14 C13 117.8(7) . .
N3 C15 C14 122.3(7) . .
N6 C16 N4 125.9(7) . .
N6 C16 C3 115.9(6) . .
N4 C16 C3 118.2(6) . .
N5 C17 N4 125.8(7) . .
N5 C17 C8 117.6(7) . .
N4 C17 C8 116.6(6) . .
N5 C18 N6 124.6(6) . .
N5 C18 C13 117.8(7) . .
N6 C18 C13 117.6(6) . .
I5 Cu1 I1 115.89(5) 3_665 .
I5 Cu1 I2 128.20(5) 3_665 .
I1 Cu1 I2 115.88(4) . .
I5 Cu1 Cu5 158.04(6) 3_665 2_545
I1 Cu1 Cu5 59.73(4) . 2_545
I2 Cu1 Cu5 61.52(4) . 2_545
I3 Cu2 I4 114.07(5) . 3_665
I3 Cu2 I4 116.82(4) . .
I4 Cu2 I4 110.94(4) 3_665 .
I3 Cu2 Cu3 58.71(3) . .
I4 Cu2 Cu3 133.05(6) 3_665 .
I4 Cu2 Cu3 58.27(3) . .
I3 Cu2 I2 101.14(4) . .
I4 Cu2 I2 108.00(4) 3_665 .
I4 Cu2 I2 104.54(4) . .
Cu3 Cu2 I2 118.95(5) . .
I3 Cu2 Cu2 139.29(7) . 3_665
I4 Cu2 Cu2 56.41(4) 3_665 3_665
I4 Cu2 Cu2 54.52(4) . 3_665
Cu3 Cu2 Cu2 97.24(6) . 3_665
I2 Cu2 Cu2 119.56(6) . 3_665
I3 Cu3 I4 118.31(4) . .
I3 Cu3 I6 109.35(4) . .
I4 Cu3 I6 107.20(4) . .
I3 Cu3 I5 104.65(4) . .
I4 Cu3 I5 109.97(4) . .
I6 Cu3 I5 106.85(4) . .
I3 Cu3 Cu2 58.46(3) . .
I4 Cu3 Cu2 60.01(3) . .
I6 Cu3 Cu2 131.68(5) . .
I5 Cu3 Cu2 121.42(5) . .
I6 Cu4 I7 125.61(5) . .
I6 Cu4 Cu5 150.14(6) . .
I7 Cu4 Cu5 62.24(4) . .
I6 Cu4 I8 120.31(5) . .
I7 Cu4 I8 114.08(4) . .
Cu5 Cu4 I8 61.44(4) . .
Cu4 Cu5 I1 95.60(5) . 2
Cu4 Cu5 I8 59.85(4) . .
I1 Cu5 I8 108.46(4) 2 .
Cu4 Cu5 I7 58.50(4) . .
I1 Cu5 I7 107.95(4) 2 .
I8 Cu5 I7 109.62(4) . .
Cu4 Cu5 I2 155.14(6) . 2
I1 Cu5 I2 108.12(4) 2 2
I8 Cu5 I2 104.18(4) . 2
I7 Cu5 I2 118.16(5) . 2
Cu4 Cu5 Cu1 140.11(6) . 2
I1 Cu5 Cu1 56.63(3) 2 2
I8 Cu5 Cu1 99.32(4) . 2
I7 Cu5 Cu1 150.71(5) . 2
I2 Cu5 Cu1 56.07(3) 2 2
Cu1 I1 Cu5 63.64(4) . 2_545
Cu1 I2 Cu5 62.41(4) . 2_545
Cu1 I2 Cu2 103.78(4) . .
Cu5 I2 Cu2 152.93(4) 2_545 .
Cu2 I3 Cu3 62.83(4) . .
Cu2 I4 Cu3 110.05(4) 3_665 .
Cu2 I4 Cu2 69.07(4) 3_665 .
Cu3 I4 Cu2 61.72(4) . .
Cu1 I5 Cu3 105.20(4) 3_665 .
Cu4 I6 Cu3 120.40(4) . .
Cu4 I7 Cu5 59.26(4) . .
Cu4 I8 Cu5 58.71(3) . .
C1 N1 C5 122.1(7) . .
C1 N1 C19 120.6(7) . .
C5 N1 C19 117.2(7) . .
C6 N2 C10 121.7(7) . .
C6 N2 C20 121.1(7) . .
C10 N2 C20 117.1(7) . .
C15 N3 C11 120.2(7) . .
C15 N3 C21 122.1(7) . .
C11 N3 C21 117.6(7) . .
C16 N4 C17 113.7(6) . .
C17 N5 C18 115.3(7) . .
C16 N6 C18 114.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.311(11) .
C1 C2 1.376(11) .
C2 C3 1.400(10) .
C3 C4 1.372(11) .
C3 C16 1.489(10) .
C4 C5 1.344(12) .
C5 N1 1.342(10) .
C6 N2 1.313(10) .
C6 C7 1.366(11) .
C7 C8 1.385(10) .
C8 C9 1.364(11) .
C8 C17 1.478(10) .
C9 C10 1.364(11) .
C10 N2 1.355(10) .
C11 N3 1.335(11) .
C11 C12 1.365(11) .
C12 C13 1.362(10) .
C13 C14 1.388(10) .
C13 C18 1.479(9) .
C14 C15 1.370(11) .
C15 N3 1.322(10) .
C16 N6 1.320(9) .
C16 N4 1.336(9) .
C17 N5 1.315(9) .
C17 N4 1.336(9) .
C18 N5 1.329(9) .
C18 N6 1.336(9) .
C19 N1 1.505(10) .
C20 N2 1.479(10) .
C21 N3 1.470(9) .
Cu1 I5 2.5029(12) 3_665
Cu1 I1 2.5259(12) .
Cu1 I2 2.5373(12) .
Cu1 Cu5 2.7101(15) 2_545
Cu2 I3 2.6057(12) .
Cu2 I4 2.6154(12) 3_665
Cu2 I4 2.6754(12) .
Cu2 Cu3 2.7201(16) .
Cu2 I2 2.7820(14) .
Cu2 Cu2 3.000(2) 3_665
Cu3 I3 2.6127(11) .
Cu3 I4 2.6272(12) .
Cu3 I6 2.6590(11) .
Cu3 I5 2.6706(12) .
Cu4 I6 2.5065(12) .
Cu4 I7 2.5718(13) .
Cu4 Cu5 2.5923(15) .
Cu4 I8 2.6230(12) .
Cu5 I1 2.6122(12) 2
Cu5 I8 2.6644(12) .
Cu5 I7 2.6691(12) .
Cu5 I2 2.6878(12) 2
