#------------------------------------------------------------------------------
#$Date: 2015-08-05 22:07:30 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152847 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/41/4124140.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_4124140
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            'C92 H76 Cu4 I4 N4 P4 S2'
_chemical_formula_weight         2187.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 117.533(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.0237(10)
_cell_length_b                   9.3012(4)
_cell_length_c                   20.2799(8)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      34.12
_cell_measurement_theta_min      2.35
_cell_volume                     4352.8(3)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/3 beta'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_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     0.7085
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.157
_diffrn_reflns_theta_max         33.242
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.392
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0333
_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)+(0.0346P)²+2.1292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6614
_reflns_number_total             8442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b04840_si_008.cif
_cod_data_source_block           yf1_99a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124139--4124146.cif.
;
_cod_database_code               4124140
_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   0.572
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
I1 I 0.54350(2) -0.13785(2) 0.59462(2) 0.03116(4) Uani 1 1 d . . .
Cu1 Cu 0.55293(2) 0.11441(3) 0.53666(2) 0.03217(6) Uani 1 1 d . . .
N1 N 0.53660(7) 0.25910(18) 0.60248(9) 0.0309(3) Uani 1 1 d . . .
C1 C 0.55661(13) 0.2337(3) 0.67463(13) 0.0525(7) Uani 1 1 d . . .
H1A H 0.5781 0.1492 0.6943 0.063 Uiso 1 1 calc R U .
C2 C 0.54777(14) 0.3236(3) 0.72218(13) 0.0576(8) Uani 1 1 d . . .
H2A H 0.5634 0.3013 0.7730 0.069 Uiso 1 1 calc R U .
C3 C 0.51546(10) 0.4476(2) 0.69404(12) 0.0349(4) Uani 1 1 d . . .
S1 S 0.5000 0.56850(8) 0.7500 0.0465(2) Uani 1 2 d S T P
C4 C 0.49602(9) 0.4772(2) 0.62020(12) 0.0325(4) Uani 1 1 d . . .
H4A H 0.4754 0.5623 0.5993 0.039 Uiso 1 1 calc R U .
C5 C 0.50724(10) 0.3802(2) 0.57685(12) 0.0344(4) Uani 1 1 d . . .
H5A H 0.4932 0.4014 0.5261 0.041 Uiso 1 1 calc R U .
P1 P 0.63519(2) 0.15382(5) 0.53018(3) 0.02530(9) Uani 1 1 d . . .
C10 C 0.64473(8) 0.0631(2) 0.45712(12) 0.0297(4) Uani 1 1 d . . .
C11 C 0.59852(10) 0.0642(3) 0.38615(14) 0.0469(6) Uani 1 1 d . . .
H11A H 0.5627 0.1029 0.3782 0.056 Uiso 1 1 calc R U .
C12 C 0.60467(12) 0.0087(4) 0.32682(16) 0.0644(9) Uani 1 1 d . . .
H12A H 0.5737 0.0134 0.2784 0.077 Uiso 1 1 calc R U .
C13 C 0.65644(12) -0.0536(4) 0.33904(17) 0.0637(9) Uani 1 1 d . . .
H13A H 0.6605 -0.0927 0.2989 0.076 Uiso 1 1 calc R U .
C14 C 0.70179(11) -0.0588(3) 0.40906(16) 0.0523(7) Uani 1 1 d . . .
H14A H 0.7368 -0.1024 0.4170 0.063 Uiso 1 1 calc R U .
C15 C 0.69659(9) -0.0002(2) 0.46841(14) 0.0385(5) Uani 1 1 d . . .
H15A H 0.7281 -0.0032 0.5164 0.046 Uiso 1 1 calc R U .
C16 C 0.70339(9) 0.1188(2) 0.61353(12) 0.0333(4) Uani 1 1 d . . .
C17 C 0.70691(12) -0.0008(4) 0.65616(17) 0.0727(10) Uani 1 1 d . . .
H17A H 0.6741 -0.0586 0.6436 0.087 Uiso 1 1 calc R U .
C18 C 0.75898(14) -0.0348(5) 0.7173(2) 0.1041(17) Uani 1 1 d . . .
H18A H 0.7614 -0.1173 0.7453 0.125 Uiso 1 1 calc R U .
C19 C 0.80689(13) 0.0498(5) 0.73752(17) 0.0829(12) Uani 1 1 d . . .
H19A H 0.8419 0.0252 0.7791 0.100 Uiso 1 1 calc R U .
C20 C 0.80371(11) 0.1708(4) 0.69689(14) 0.0545(7) Uani 1 1 d . . .
H20A H 0.8362 0.2309 0.7113 0.065 Uiso 1 1 calc R U .
C21 C 0.75226(9) 0.2038(3) 0.63448(12) 0.0395(5) Uani 1 1 d . . .
H21A H 0.7505 0.2850 0.6059 0.047 Uiso 1 1 calc R U .
C22 C 0.64186(8) 0.3431(2) 0.51083(11) 0.0280(4) Uani 1 1 d . . .
C23 C 0.63685(9) 0.4443(2) 0.55802(13) 0.0378(5) Uani 1 1 d . . .
H23A H 0.6321 0.4135 0.5990 0.045 Uiso 1 1 calc R U .
C24 C 0.63872(11) 0.5899(3) 0.54517(18) 0.0547(7) Uani 1 1 d . . .
H24A H 0.6358 0.6576 0.5777 0.066 Uiso 1 1 calc R U .
C25 C 0.64488(12) 0.6356(3) 0.4846(2) 0.0615(9) Uani 1 1 d . . .
H25A H 0.6452 0.7344 0.4751 0.074 Uiso 1 1 calc R U .
C26 C 0.65051(11) 0.5365(3) 0.43786(16) 0.0521(7) Uani 1 1 d . . .
H26A H 0.6551 0.5678 0.3968 0.063 Uiso 1 1 calc R U .
C27 C 0.64941(10) 0.3911(2) 0.45119(13) 0.0369(5) Uani 1 1 d . . .
H27A H 0.6538 0.3241 0.4195 0.044 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 0.0031 0.0016
'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 0.0061 0.0033
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1023 0.0942
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1242 0.1237
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.3289 1.2638
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.4441 1.8109
'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 74.255(9) . 5_656
N1 Cu1 P1 114.73(5) . .
N1 Cu1 I1 101.42(5) . .
P1 Cu1 I1 116.927(16) . .
N1 Cu1 I1 102.08(5) . 5_656
P1 Cu1 I1 114.120(17) . 5_656
I1 Cu1 I1 105.745(9) . 5_656
C5 N1 C1 116.40(19) . .
C5 N1 Cu1 123.50(14) . .
C1 N1 Cu1 120.09(14) . .
N1 C1 C2 123.9(2) . .
C1 C2 C3 119.0(2) . .
C4 C3 C2 117.7(2) . .
C4 C3 S1 119.64(16) . .
C2 C3 S1 122.63(17) . .
C3 S1 C3 101.15(14) 2_656 .
C3 C4 C5 118.98(19) . .
N1 C5 C4 123.97(19) . .
C10 P1 C16 103.33(10) . .
C10 P1 C22 102.09(9) . .
C16 P1 C22 102.84(9) . .
C10 P1 Cu1 117.83(6) . .
C16 P1 Cu1 117.61(7) . .
C22 P1 Cu1 111.04(6) . .
C11 C10 C15 119.0(2) . .
C11 C10 P1 117.59(16) . .
C15 C10 P1 123.34(17) . .
C10 C11 C12 120.4(2) . .
C13 C12 C11 119.7(3) . .
C14 C13 C12 120.3(2) . .
C13 C14 C15 120.4(2) . .
C14 C15 C10 120.1(2) . .
C17 C16 C21 118.7(2) . .
C17 C16 P1 118.44(18) . .
C21 C16 P1 122.87(16) . .
C16 C17 C18 119.8(3) . .
C19 C18 C17 121.1(3) . .
C18 C19 C20 119.8(3) . .
C19 C20 C21 119.5(3) . .
C20 C21 C16 121.1(2) . .
C27 C22 C23 118.58(19) . .
C27 C22 P1 124.29(16) . .
C23 C22 P1 117.08(16) . .
C24 C23 C22 120.7(2) . .
C25 C24 C23 119.9(3) . .
C26 C25 C24 120.0(2) . .
C25 C26 C27 120.1(3) . .
C26 C27 C22 120.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6858(3) .
I1 Cu1 2.6938(3) 5_656
Cu1 N1 2.0731(17) .
Cu1 P1 2.2347(5) .
Cu1 I1 2.6937(3) 5_656
N1 C5 1.325(3) .
N1 C1 1.328(3) .
C1 C2 1.374(3) .
C2 C3 1.385(3) .
C3 C4 1.369(3) .
C3 S1 1.771(2) .
S1 C3 1.771(2) 2_656
C4 C5 1.382(3) .
P1 C10 1.819(2) .
P1 C16 1.828(2) .
P1 C22 1.8291(19) .
C10 C11 1.385(3) .
C10 C15 1.391(3) .
C11 C12 1.385(3) .
C12 C13 1.380(4) .
C13 C14 1.365(4) .
C14 C15 1.384(3) .
C16 C17 1.385(3) .
C16 C21 1.387(3) .
C17 C18 1.386(4) .
C18 C19 1.367(5) .
C19 C20 1.375(5) .
C20 C21 1.386(3) .
C22 C27 1.386(3) .
C22 C23 1.391(3) .
C23 C24 1.385(3) .
C24 C25 1.378(5) .
C25 C26 1.377(4) .
C26 C27 1.382(3) .
