#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:27:39 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/67/7236762.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_7236762
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            'C46 H38 Br2 Cu2 I2 N2 P2'
_chemical_formula_weight         1221.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                80.231(2)
_cell_angle_beta                 71.464(2)
_cell_angle_gamma                69.554(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3013(3)
_cell_length_b                   11.5128(4)
_cell_length_c                   11.6191(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.243
_cell_measurement_theta_min      2.791
_cell_volume                     1102.95(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.975
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         40.314
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       Block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         10493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0270
_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)+(0.0222P)²+0.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8773
_reflns_number_total             10493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc00889a2.cif
_cod_data_source_block           wl11-17e_a
_cod_database_code               7236762
_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   0.707
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.61463(2) 0.51956(2) 0.88114(2) 0.01660(4) Uani 1 1 d . .
I1 I 0.37708(2) 0.43949(2) 0.89840(2) 0.01762(3) Uani 1 1 d . .
N1 N 0.82255(15) 0.37377(12) 0.82546(12) 0.0180(2) Uani 1 1 d . .
C1 C 0.82782(18) 0.27345(14) 0.77786(14) 0.0194(3) Uani 1 1 d . .
H1A H 0.7304 0.2636 0.7784 0.023 Uiso 1 1 calc R U
C2 C 0.9711(2) 0.18351(14) 0.72774(15) 0.0226(3) Uani 1 1 d . .
Br1 Br 0.96812(3) 0.04209(2) 0.66841(2) 0.03894(5) Uani 1 1 d . .
C3 C 1.1144(2) 0.19689(17) 0.72537(17) 0.0275(3) Uani 1 1 d . .
H3A H 1.2136 0.1372 0.6905 0.033 Uiso 1 1 calc R U
C4 C 1.1086(2) 0.29959(17) 0.77526(18) 0.0279(3) Uani 1 1 d . .
H4A H 1.2045 0.3114 0.7757 0.034 Uiso 1 1 calc R U
C5 C 0.96189(19) 0.38527(15) 0.82474(16) 0.0232(3) Uani 1 1 d . .
H5A H 0.9596 0.4550 0.8596 0.028 Uiso 1 1 calc R U
P1 P 0.61836(4) 0.69632(3) 0.76696(3) 0.01405(6) Uani 1 1 d . .
C6 C 0.81736(17) 0.71221(13) 0.72305(14) 0.0160(2) Uani 1 1 d . .
C7 C 0.9161(2) 0.70662(18) 0.60398(16) 0.0263(3) Uani 1 1 d . .
H7A H 0.8751 0.7062 0.5389 0.032 Uiso 1 1 calc R U
C8 C 1.0750(2) 0.7016(2) 0.58007(18) 0.0321(4) Uani 1 1 d . .
H8A H 1.1418 0.6967 0.4987 0.039 Uiso 1 1 calc R U
C9 C 1.1360(2) 0.70355(17) 0.67313(18) 0.0276(3) Uani 1 1 d . .
H9A H 1.2442 0.7001 0.6561 0.033 Uiso 1 1 calc R U
C10 C 1.03821(19) 0.71056(15) 0.79196(17) 0.0239(3) Uani 1 1 d . .
H10A H 1.0793 0.7127 0.8564 0.029 Uiso 1 1 calc R U
C11 C 0.88091(19) 0.71442(15) 0.81667(15) 0.0209(3) Uani 1 1 d . .
H11A H 0.8151 0.7186 0.8983 0.025 Uiso 1 1 calc R U
C12 C 0.56603(17) 0.72020(13) 0.62423(13) 0.0165(2) Uani 1 1 d . .
C13 C 0.6090(2) 0.61712(16) 0.55743(15) 0.0235(3) Uani 1 1 d . .
H13A H 0.6655 0.5375 0.5866 0.028 Uiso 1 1 calc R U
C14 C 0.5701(2) 0.62971(18) 0.44876(16) 0.0287(3) Uani 1 1 d . .
H14A H 0.6023 0.5594 0.4030 0.034 Uiso 1 1 calc R U
C15 C 0.4841(2) 0.74529(18) 0.40770(16) 0.0272(3) Uani 1 1 d . .
H15A H 0.4559 0.7540 0.3342 0.033 Uiso 1 1 calc R U
C16 C 0.4390(2) 0.84828(18) 0.47349(16) 0.0265(3) Uani 1 1 d . .
H16A H 0.3798 0.9273 0.4451 0.032 Uiso 1 1 calc R U
C17 C 0.4804(2) 0.83602(15) 0.58094(15) 0.0218(3) Uani 1 1 d . .
H17A H 0.4501 0.9070 0.6253 0.026 Uiso 1 1 calc R U
C18 C 0.48552(17) 0.83575(13) 0.84385(13) 0.0164(2) Uani 1 1 d . .
C19 C 0.33583(19) 0.83022(15) 0.91741(15) 0.0231(3) Uani 1 1 d . .
H19A H 0.3112 0.7550 0.9279 0.028 Uiso 1 1 calc R U
C20 C 0.2231(2) 0.93428(17) 0.97512(17) 0.0302(4) Uani 1 1 d . .
H20A H 0.1210 0.9306 1.0237 0.036 Uiso 1 1 calc R U
C21 C 0.2598(2) 1.04306(17) 0.96175(17) 0.0322(4) Uani 1 1 d . .
H21A H 0.1826 1.1139 1.0015 0.039 Uiso 1 1 calc R U
C22 C 0.4089(2) 1.04963(15) 0.89049(18) 0.0295(4) Uani 1 1 d . .
H22A H 0.4338 1.1245 0.8824 0.035 Uiso 1 1 calc R U
C23 C 0.5215(2) 0.94630(14) 0.83109(15) 0.0214(3) Uani 1 1 d . .
H23A H 0.6229 0.9509 0.7818 0.026 Uiso 1 1 calc R U
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'
Br Br -0.7406 2.7887
'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
N1 Cu1 P1 112.93(4) . .
N1 Cu1 I1 106.75(4) . .
P1 Cu1 I1 116.247(12) . .
N1 Cu1 I1 102.86(4) . 2_667
P1 Cu1 I1 105.304(12) . 2_667
I1 Cu1 I1 112.009(7) . 2_667
N1 Cu1 Cu1 117.10(4) . 2_667
P1 Cu1 Cu1 128.939(14) . 2_667
I1 Cu1 Cu1 57.500(6) . 2_667
I1 Cu1 Cu1 54.509(7) 2_667 2_667
Cu1 I1 Cu1 67.991(7) . 2_667
C1 N1 C5 117.87(13) . .
C1 N1 Cu1 123.09(10) . .
C5 N1 Cu1 118.67(10) . .
N1 C1 C2 122.24(14) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 119.65(15) . .
C3 C2 Br1 120.63(12) . .
C1 C2 Br1 119.69(13) . .
C4 C3 C2 117.98(15) . .
C4 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C3 C4 C5 119.54(16) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 122.70(15) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
C18 P1 C6 105.33(7) . .
C18 P1 C12 102.68(7) . .
C6 P1 C12 104.45(7) . .
C18 P1 Cu1 114.07(5) . .
C6 P1 Cu1 110.49(5) . .
C12 P1 Cu1 118.58(5) . .
C7 C6 C11 118.42(14) . .
C7 C6 P1 123.72(12) . .
C11 C6 P1 117.36(11) . .
C6 C7 C8 120.21(16) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.73(17) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C8 C9 C10 119.56(15) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C11 C10 C9 120.11(16) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C6 120.96(15) . .
C10 C11 H11A 119.5 . .
C6 C11 H11A 119.5 . .
C17 C12 C13 118.63(14) . .
C17 C12 P1 122.92(12) . .
C13 C12 P1 118.42(12) . .
C14 C13 C12 120.84(16) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
C15 C14 C13 119.67(16) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 120.24(16) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C15 C16 C17 120.05(16) . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C16 C17 C12 120.55(15) . .
C16 C17 H17A 119.7 . .
C12 C17 H17A 119.7 . .
C23 C18 C19 119.26(14) . .
C23 C18 P1 124.57(12) . .
C19 C18 P1 116.14(11) . .
C20 C19 C18 120.30(16) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C21 C20 C19 119.95(17) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 120.51(16) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C21 C22 C23 119.82(17) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C22 C23 C18 120.14(16) . .
C22 C23 H23A 119.9 . .
C18 C23 H23A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0691(13) .
Cu1 P1 2.2376(4) .
Cu1 I1 2.6173(2) .
Cu1 I1 2.7111(2) 2_667
Cu1 Cu1 2.9804(4) 2_667
I1 Cu1 2.7112(2) 2_667
N1 C1 1.3424(19) .
N1 C5 1.345(2) .
C1 C2 1.391(2) .
C1 H1A 0.9500 .
C2 C3 1.386(2) .
C2 Br1 1.8844(16) .
C3 C4 1.380(3) .
C3 H3A 0.9500 .
C4 C5 1.385(2) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
P1 C18 1.8167(14) .
P1 C6 1.8232(14) .
P1 C12 1.8242(15) .
C6 C7 1.394(2) .
C6 C11 1.401(2) .
C7 C8 1.396(2) .
C7 H7A 0.9500 .
C8 C9 1.378(3) .
C8 H8A 0.9500 .
C9 C10 1.389(3) .
C9 H9A 0.9500 .
C10 C11 1.385(2) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C17 1.397(2) .
C12 C13 1.398(2) .
C13 C14 1.392(2) .
C13 H13A 0.9500 .
C14 C15 1.386(3) .
C14 H14A 0.9500 .
C15 C16 1.387(3) .
C15 H15A 0.9500 .
C16 C17 1.391(2) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C23 1.398(2) .
C18 C19 1.400(2) .
C19 C20 1.390(2) .
C19 H19A 0.9500 .
C20 C21 1.381(3) .
C20 H20A 0.9500 .
C21 C22 1.392(3) .
C21 H21A 0.9500 .
C22 C23 1.392(2) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
