#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/41/4124145.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_4124145
loop_
_publ_author_name
'Liu, Wei'
'Fang, Yang'
'Wei, George Z.'
'Teat, Simon J.'
'Xiong, Kecai'
'Hu, Zhichao'
'Lustig, William P.'
'Li, Jing'
_publ_section_title
;
 A Family of Highly Efficient CuI-Based Lighting Phosphors Prepared by a
 Systematic, Bottom-up Synthetic Approach.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9400
_journal_page_last               9408
_journal_paper_doi               10.1021/jacs.5b04840
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C48 H46 Cu2 I2 N4 P2'
_chemical_formula_weight         1121.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.129(2)
_cell_angle_beta                 69.089(2)
_cell_angle_gamma                72.439(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3886(3)
_cell_length_b                   11.5199(4)
_cell_length_c                   11.5849(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.26
_cell_measurement_theta_min      2.62
_cell_volume                     1111.29(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      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19049
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         40.263
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0310
_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)+(0.0212P)²+0.5223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8787
_reflns_number_total             10438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b04840_si_003.cif
_cod_data_source_block           yf1-101d
_cod_depositor_comments
'Adding full bibliography for 4124139--4124146.cif.'
_cod_database_code               4124145
_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   0.748
_shelx_estimated_absorpt_t_max   0.913
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 0.63940(2) 0.50762(2) 0.87276(2) 0.01212(4) Uani 1 1 d . .
I1 I 0.63916(2) 0.53193(2) 1.09818(2) 0.01249(3) Uani 1 1 d . .
P1 P 0.65005(5) 0.68882(4) 0.76308(4) 0.01075(7) Uani 1 1 d . .
C7 C 0.5130(2) 0.82539(16) 0.83442(16) 0.0135(3) Uani 1 1 d . .
C8 C 0.3586(2) 0.81834(18) 0.90022(18) 0.0178(3) Uani 1 1 d . .
H8A H 0.3315 0.7431 0.9105 0.021 Uiso 1 1 calc R U
C9 C 0.2442(2) 0.92042(19) 0.9509(2) 0.0227(4) Uani 1 1 d . .
H9A H 0.1391 0.9151 0.9948 0.027 Uiso 1 1 calc R U
C10 C 0.2838(3) 1.03062(19) 0.93711(19) 0.0232(4) Uani 1 1 d . .
H10A H 0.2056 1.1008 0.9709 0.028 Uiso 1 1 calc R U
C11 C 0.4374(3) 1.03758(18) 0.87420(19) 0.0208(4) Uani 1 1 d . .
H11A H 0.4649 1.1122 0.8667 0.025 Uiso 1 1 calc R U
C12 C 0.5520(2) 0.93574(17) 0.82181(17) 0.0171(3) Uani 1 1 d . .
H12A H 0.6568 0.9415 0.7775 0.020 Uiso 1 1 calc R U
C13 C 0.6136(2) 0.70538(16) 0.61533(15) 0.0119(3) Uani 1 1 d . .
C14 C 0.5403(2) 0.81652(16) 0.56335(16) 0.0147(3) Uani 1 1 d . .
H14A H 0.5130 0.8892 0.6025 0.018 Uiso 1 1 calc R U
C15 C 0.5071(2) 0.82128(18) 0.45470(17) 0.0183(3) Uani 1 1 d . .
H15A H 0.4560 0.8970 0.4204 0.022 Uiso 1 1 calc R U
C16 C 0.5481(2) 0.71615(18) 0.39615(17) 0.0177(3) Uani 1 1 d . .
H16A H 0.5256 0.7200 0.3216 0.021 Uiso 1 1 calc R U
C17 C 0.6220(2) 0.60526(18) 0.44606(17) 0.0184(3) Uani 1 1 d . .
H17A H 0.6510 0.5332 0.4055 0.022 Uiso 1 1 calc R U
C18 C 0.6535(2) 0.59989(17) 0.55572(17) 0.0173(3) Uani 1 1 d . .
H18A H 0.7028 0.5236 0.5905 0.021 Uiso 1 1 calc R U
C19 C 0.8437(2) 0.71542(15) 0.72394(16) 0.0127(3) Uani 1 1 d . .
C20 C 0.8918(2) 0.72518(16) 0.82242(17) 0.0147(3) Uani 1 1 d . .
H20A H 0.8176 0.7323 0.9035 0.018 Uiso 1 1 calc R U
C21 C 1.0463(2) 0.72459(17) 0.80265(18) 0.0174(3) Uani 1 1 d . .
H21A H 1.0777 0.7314 0.8700 0.021 Uiso 1 1 calc R U
C22 C 1.1559(2) 0.71397(17) 0.6841(2) 0.0192(3) Uani 1 1 d . .
H22A H 1.2625 0.7117 0.6709 0.023 Uiso 1 1 calc R U
C23 C 1.1093(2) 0.70667(18) 0.58547(19) 0.0194(3) Uani 1 1 d . .
H23A H 1.1836 0.7014 0.5043 0.023 Uiso 1 1 calc R U
C24 C 0.9537(2) 0.70705(17) 0.60488(17) 0.0160(3) Uani 1 1 d . .
H24A H 0.9225 0.7016 0.5370 0.019 Uiso 1 1 calc R U
N1 N 0.79935(18) 0.34579(14) 0.80981(14) 0.0135(3) Uani 1 1 d . .
C1 C 0.7470(2) 0.26376(17) 0.77900(18) 0.0179(3) Uani 1 1 d . .
H1A H 0.6360 0.2806 0.7981 0.021 Uiso 1 1 calc R U
C2 C 0.9568(2) 0.31877(16) 0.78819(16) 0.0137(3) Uani 1 1 d . .
C3 C 1.0542(2) 0.21272(17) 0.73395(18) 0.0179(3) Uani 1 1 d . .
H3A H 1.1645 0.1925 0.7199 0.021 Uiso 1 1 calc R U
C4 C 0.9884(2) 0.13652(17) 0.70046(18) 0.0192(3) Uani 1 1 d . .
N2 N 0.8319(2) 0.16159(15) 0.72492(17) 0.0204(3) Uani 1 1 d . .
C5 C 1.0213(2) 0.40546(18) 0.8227(2) 0.0201(4) Uani 1 1 d . .
H5A H 1.0232 0.4770 0.7616 0.030 Uiso 1 1 calc R U
H5B H 1.1287 0.3649 0.8242 0.030 Uiso 1 1 calc R U
H5C H 0.9545 0.4315 0.9050 0.030 Uiso 1 1 calc R U
C6 C 1.0873(3) 0.0254(2) 0.6349(2) 0.0306(5) Uani 1 1 d . .
H6A H 1.0259 -0.0352 0.6549 0.046 Uiso 1 1 calc R U
H6B H 1.1808 -0.0092 0.6615 0.046 Uiso 1 1 calc R U
H6C H 1.1201 0.0476 0.5451 0.046 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'
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_3
N1 Cu1 P1 122.15(4) .
N1 Cu1 I1 109.54(4) .
P1 Cu1 I1 106.185(14) .
N1 Cu1 I1 103.02(4) 2_667
P1 Cu1 I1 108.052(14) 2_667
I1 Cu1 I1 107.070(8) 2_667
Cu1 I1 Cu1 72.932(8) 2_667
C19 P1 C7 104.52(8) .
C19 P1 C13 105.47(8) .
C7 P1 C13 102.18(8) .
C19 P1 Cu1 111.02(6) .
C7 P1 Cu1 117.79(6) .
C13 P1 Cu1 114.60(6) .
C12 C7 C8 119.24(17) .
C12 C7 P1 123.89(14) .
C8 C7 P1 116.80(14) .
C9 C8 C7 120.54(18) .
C9 C8 H8A 119.7 .
C7 C8 H8A 119.7 .
C8 C9 C10 119.9(2) .
C8 C9 H9A 120.1 .
C10 C9 H9A 120.1 .
C11 C10 C9 119.87(18) .
C11 C10 H10A 120.1 .
C9 C10 H10A 120.1 .
C10 C11 C12 120.39(19) .
C10 C11 H11A 119.8 .
C12 C11 H11A 119.8 .
C11 C12 C7 120.05(18) .
C11 C12 H12A 120.0 .
C7 C12 H12A 120.0 .
C14 C13 C18 118.84(16) .
C14 C13 P1 123.23(13) .
C18 C13 P1 117.83(13) .
C15 C14 C13 120.26(17) .
C15 C14 H14A 119.9 .
C13 C14 H14A 119.9 .
C16 C15 C14 120.31(17) .
C16 C15 H15A 119.8 .
C14 C15 H15A 119.8 .
C15 C16 C17 120.13(17) .
C15 C16 H16A 119.9 .
C17 C16 H16A 119.9 .
C16 C17 C18 119.70(17) .
C16 C17 H17A 120.2 .
C18 C17 H17A 120.2 .
C17 C18 C13 120.74(17) .
C17 C18 H18A 119.6 .
C13 C18 H18A 119.6 .
C24 C19 C20 118.94(16) .
C24 C19 P1 123.01(13) .
C20 C19 P1 117.23(13) .
C21 C20 C19 120.66(17) .
C21 C20 H20A 119.7 .
C19 C20 H20A 119.7 .
C20 C21 C22 120.03(17) .
C20 C21 H21A 120.0 .
C22 C21 H21A 120.0 .
C23 C22 C21 119.95(17) .
C23 C22 H22A 120.0 .
C21 C22 H22A 120.0 .
C22 C23 C24 120.27(18) .
C22 C23 H23A 119.9 .
C24 C23 H23A 119.9 .
C23 C24 C19 120.14(17) .
C23 C24 H24A 119.9 .
C19 C24 H24A 119.9 .
C1 N1 C2 116.06(16) .
C1 N1 Cu1 118.47(12) .
C2 N1 Cu1 125.29(12) .
N2 C1 N1 127.77(18) .
N2 C1 H1A 116.1 .
N1 C1 H1A 116.1 .
N1 C2 C3 120.02(16) .
N1 C2 C5 118.45(16) .
C3 C2 C5 121.53(16) .
C2 C3 C4 119.22(17) .
C2 C3 H3A 120.4 .
C4 C3 H3A 120.4 .
N2 C4 C3 120.73(17) .
N2 C4 C6 117.29(19) .
C3 C4 C6 121.97(19) .
C1 N2 C4 116.10(17) .
C2 C5 H5A 109.5 .
C2 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C2 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 H6A 109.5 .
C4 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C4 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0747(15) .
Cu1 P1 2.2397(5) .
Cu1 I1 2.6776(3) .
Cu1 I1 2.6821(2) 2_667
I1 Cu1 2.6821(3) 2_667
P1 C19 1.8162(17) .
P1 C7 1.8233(18) .
P1 C13 1.8275(17) .
C7 C12 1.395(2) .
C7 C8 1.395(3) .
C8 C9 1.389(3) .
C8 H8A 0.9500 .
C9 C10 1.394(3) .
C9 H9A 0.9500 .
C10 C11 1.383(3) .
C10 H10A 0.9500 .
C11 C12 1.394(3) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.396(2) .
C13 C18 1.397(2) .
C14 C15 1.388(2) .
C14 H14A 0.9500 .
C15 C16 1.385(3) .
C15 H15A 0.9500 .
C16 C17 1.386(3) .
C16 H16A 0.9500 .
C17 C18 1.390(3) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.397(2) .
C19 C20 1.402(2) .
C20 C21 1.384(3) .
C20 H20A 0.9500 .
C21 C22 1.392(3) .
C21 H21A 0.9500 .
C22 C23 1.386(3) .
C22 H22A 0.9500 .
C23 C24 1.395(3) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
N1 C1 1.339(2) .
N1 C2 1.353(2) .
C1 N2 1.330(2) .
C1 H1A 0.9500 .
C2 C3 1.389(3) .
C2 C5 1.487(3) .
C3 C4 1.389(3) .
C3 H3A 0.9500 .
C4 N2 1.342(3) .
C4 C6 1.491(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
