#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:27:39 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/67/7236758.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_7236758
loop_
_publ_author_name
'Liu, Wei'
'Zhu, Kun'
'Teat, Simon J.'
'Deibert, Benjamin J.'
'Yuan, Wenbing'
'Li, Jing'
_publ_section_title
;
 A mechanochemical route toward the rational, systematic, and
 cost-effective green synthesis of strongly luminescent copper iodide
 based hybrid phosphors
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5962
_journal_paper_doi               10.1039/C7TC00889A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C45 H42 Cu2 I2 N4 P2'
_chemical_formula_weight         1081.64
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-16 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9262(4)
_cell_length_b                   18.4737(7)
_cell_length_c                   13.1212(5)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.592
_cell_measurement_theta_min      2.768
_cell_volume                     2158.36(15)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         36.643
_diffrn_reflns_theta_min         2.404
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       'Cut from Block'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         8232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+1.8786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6303
_reflns_number_total             8232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc00889a2.cif
_cod_data_source_block           wl11_17d_2_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236758
_shelx_shelxl_version_number     2014/7
_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   0.648
_shelx_estimated_absorpt_t_max   0.984
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48520(2) 0.38383(2) 0.50070(2) 0.02174(4) Uani 1 1 d . . . . .
Cu1 Cu 0.64302(3) 0.49538(2) 0.58596(2) 0.02167(6) Uani 1 1 d . . . . .
N1 N 0.8546(2) 0.49674(10) 0.53452(14) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.9460(3) 0.43878(13) 0.53715(19) 0.0267(5) Uani 1 1 d . . . . .
H1A H 0.9117 0.3943 0.5633 0.032 Uiso 0.5 1 calc R U P A 1
C2 C 1.0884(3) 0.44249(12) 0.50275(18) 0.0256(4) Uani 1 1 d . . . . .
H2 H 1.1486 0.4000 0.5056 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9055(5) 0.3732(2) 0.5875(4) 0.0284(10) Uani 0.5 1 d . . P B 2
H3A H 0.9051 0.3818 0.6612 0.043 Uiso 0.5 1 calc R U P B 2
H3B H 0.9786 0.3352 0.5748 0.043 Uiso 0.5 1 calc R U P B 2
H3C H 0.8052 0.3577 0.5609 0.043 Uiso 0.5 1 calc R U P B 2
P1 P 0.59531(6) 0.49742(3) 0.75058(4) 0.01602(9) Uani 1 1 d . . . . .
C4 C 0.3975(2) 0.48572(11) 0.77232(16) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.3450(3) 0.43307(13) 0.83616(19) 0.0275(5) Uani 1 1 d . . . . .
H5A H 0.4134 0.4007 0.8711 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1920(3) 0.42763(15) 0.8490(2) 0.0358(6) Uani 1 1 d . . . . .
H6A H 0.1567 0.3913 0.8926 0.043 Uiso 1 1 calc R U . . .
C7 C 0.0917(3) 0.47398(17) 0.7996(2) 0.0360(6) Uani 1 1 d . . . . .
H7A H -0.0124 0.4699 0.8091 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1431(3) 0.52703(17) 0.7354(2) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.0738 0.5593 0.7008 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2948(2) 0.53292(14) 0.72170(18) 0.0266(5) Uani 1 1 d . . . . .
H9A H 0.3294 0.5692 0.6777 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6888(2) 0.42961(11) 0.83475(16) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.6983(3) 0.35898(13) 0.7992(2) 0.0343(6) Uani 1 1 d . . . . .
H11A H 0.6547 0.3469 0.7333 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7707(4) 0.30602(14) 0.8592(2) 0.0436(7) Uani 1 1 d . . . . .
H12A H 0.7751 0.2577 0.8347 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8365(3) 0.32325(14) 0.9544(2) 0.0331(5) Uani 1 1 d . . . . .
H13A H 0.8881 0.2872 0.9948 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8270(3) 0.39285(13) 0.99068(18) 0.0274(5) Uani 1 1 d . . . . .
H14A H 0.8713 0.4047 1.0565 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7530(2) 0.44579(12) 0.93165(17) 0.0234(4) Uani 1 1 d . . . . .
H15A H 0.7461 0.4936 0.9577 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6433(2) 0.58223(11) 0.81636(16) 0.0185(4) Uani 1 1 d . . . . .
C17 C 0.7739(2) 0.61774(13) 0.79156(18) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.8301 0.5995 0.7383 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8220(3) 0.67953(14) 0.8442(2) 0.0337(6) Uani 1 1 d . . . . .
H18A H 0.9125 0.7027 0.8282 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7383(3) 0.70754(14) 0.9199(2) 0.0362(6) Uani 1 1 d . . . . .
H19A H 0.7714 0.7499 0.9559 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6072(3) 0.67401(13) 0.94291(19) 0.0321(5) Uani 1 1 d . . . . .
H20A H 0.5488 0.6939 0.9938 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5599(2) 0.61132(12) 0.89221(17) 0.0244(4) Uani 1 1 d . . . . .
H21A H 0.4701 0.5881 0.9094 0.029 Uiso 1 1 calc R U . . .
N1S N 0.9236(7) 0.2949(4) 0.3530(5) 0.0506(15) Uani 0.65 1 d D . P C 1
C1S C 0.8220(11) 0.2805(4) 0.3121(6) 0.063(2) Uani 0.65 1 d D . P C 1
C2S C 0.6770(9) 0.2585(4) 0.2510(6) 0.096(3) Uani 0.65 1 d D . P C 1
H2S1 H 0.6296 0.3015 0.2191 0.143 Uiso 0.65 1 calc R U P C 1
H2S2 H 0.6083 0.2362 0.2969 0.143 Uiso 0.65 1 calc R U P C 1
H2S3 H 0.7002 0.2238 0.1980 0.143 Uiso 0.65 1 calc R U P C 1
N1S' N 0.8775(13) 0.2959(7) 0.3498(10) 0.038(3) Uiso 0.35 1 d D . P D 2
C1S' C 0.8084(17) 0.2665(9) 0.2894(12) 0.046(4) Uiso 0.35 1 d D . P D 2
C2S' C 0.7271(16) 0.2296(9) 0.1935(11) 0.079(4) Uiso 0.35 1 d D . P D 2
H2S4 H 0.6952 0.2667 0.1432 0.119 Uiso 0.35 1 calc R U P D 2
H2S5 H 0.6390 0.2030 0.2139 0.119 Uiso 0.35 1 calc R U P D 2
H2S6 H 0.7963 0.1959 0.1632 0.119 Uiso 0.35 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
Cu1 I1 Cu1 74.845(11) . 3_666
N1 Cu1 P1 124.15(6) . .
N1 Cu1 I1 109.85(6) . .
P1 Cu1 I1 106.571(17) . .
N1 Cu1 I1 102.87(5) . 3_666
P1 Cu1 I1 106.707(17) . 3_666
I1 Cu1 I1 105.155(10) . 3_666
C2 N1 C1 115.58(19) 3_766 .
C2 N1 Cu1 120.85(15) 3_766 .
C1 N1 Cu1 123.56(15) . .
N1 C1 C2 121.5(2) . .
N1 C1 C3 120.7(3) . .
C2 C1 C3 117.3(3) . .
N1 C1 H1A 119.2 . .
C2 C1 H1A 119.2 . .
N1 C2 C1 122.9(2) 3_766 .
N1 C2 H2 118.6 3_766 .
C1 C2 H2 118.6 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C4 P1 C16 103.04(9) . .
C4 P1 C10 103.31(9) . .
C16 P1 C10 102.71(10) . .
C4 P1 Cu1 113.74(7) . .
C16 P1 Cu1 114.71(7) . .
C10 P1 Cu1 117.53(7) . .
C5 C4 C9 119.06(19) . .
C5 C4 P1 123.42(17) . .
C9 C4 P1 117.52(16) . .
C4 C5 C6 120.0(2) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 120.8(2) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C6 C7 C8 119.7(2) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
C9 C8 C7 120.1(2) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C4 120.3(2) . .
C8 C9 H9A 119.8 . .
C4 C9 H9A 119.8 . .
C15 C10 C11 118.5(2) . .
C15 C10 P1 123.05(17) . .
C11 C10 P1 118.39(16) . .
C12 C11 C10 120.6(2) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C13 C12 C11 120.2(2) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C14 C13 C12 119.7(2) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C13 C14 C15 120.3(2) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C14 C15 C10 120.6(2) . .
C14 C15 H15A 119.7 . .
C10 C15 H15A 119.7 . .
C21 C16 C17 118.8(2) . .
C21 C16 P1 123.39(16) . .
C17 C16 P1 117.73(17) . .
C18 C17 C16 120.4(2) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C19 C18 C17 120.1(2) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C20 C19 C18 119.9(2) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C21 120.4(2) . .
C19 C20 H20A 119.8 . .
C21 C20 H20A 119.8 . .
C20 C21 C16 120.4(2) . .
C20 C21 H21A 119.8 . .
C16 C21 H21A 119.8 . .
N1S C1S C2S 178.5(11) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S' C1S' C2S' 172(2) . .
C1S' C2S' H2S4 109.5 . .
C1S' C2S' H2S5 109.5 . .
H2S4 C2S' H2S5 109.5 . .
C1S' C2S' H2S6 109.5 . .
H2S4 C2S' H2S6 109.5 . .
H2S5 C2S' H2S6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6948(3) .
I1 Cu1 2.7204(3) 3_666
Cu1 N1 2.0503(19) .
Cu1 P1 2.2311(6) .
Cu1 I1 2.7203(3) 3_666
N1 C2 1.339(3) 3_766
N1 C1 1.345(3) .
C1 C2 1.380(3) .
C1 C3 1.439(5) .
C1 H1A 0.9500 .
C2 N1 1.339(3) 3_766
C2 H2 0.9500 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
P1 C4 1.821(2) .
P1 C16 1.825(2) .
P1 C10 1.832(2) .
C4 C5 1.387(3) .
C4 C9 1.399(3) .
C5 C6 1.391(3) .
C5 H5A 0.9500 .
C6 C7 1.369(4) .
C6 H6A 0.9500 .
C7 C8 1.391(4) .
C7 H7A 0.9500 .
C8 C9 1.383(3) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C15 1.390(3) .
C10 C11 1.390(3) .
C11 C12 1.387(3) .
C11 H11A 0.9500 .
C12 C13 1.380(4) .
C12 H12A 0.9500 .
C13 C14 1.376(3) .
C13 H13A 0.9500 .
C14 C15 1.386(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.392(3) .
C16 C17 1.396(3) .
C17 C18 1.386(3) .
C17 H17A 0.9500 .
C18 C19 1.385(4) .
C18 H18A 0.9500 .
C19 C20 1.376(4) .
C19 H19A 0.9500 .
C20 C21 1.387(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
N1S C1S 1.055(9) .
C1S C2S 1.529(10) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N1S' C1S' 1.112(13) .
C1S' C2S' 1.565(14) .
C2S' H2S4 0.9800 .
C2S' H2S5 0.9800 .
C2S' H2S6 0.9800 .
