#------------------------------------------------------------------------------
#$Date: 2015-08-05 22:07:30 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152847 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/41/4124146.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_4124146
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            'C24 H22 Cu I N P'
_chemical_formula_weight         545.83
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.115(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.9199(15)
_cell_length_b                   14.9505(9)
_cell_length_c                   11.5468(7)
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.30
_cell_volume                     4440.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.575
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.409
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0857P)²+55.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3445
_reflns_number_total             4379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b04840_si_002.cif
_cod_data_source_block           WL8-16B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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               4124146
_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.
;
_shelxl_version_number           2014-3
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
Cu1 Cu 0.46988(3) 0.75348(4) 0.13323(7) 0.0291(2) Uani 1 1 d . . .
I1 I 0.5000 0.90206(4) 0.2500 0.0390(2) Uani 1 2 d S T P
I2 I 0.5000 0.60556(3) 0.2500 0.0357(2) Uani 1 2 d S T P
P1 P 0.38356(6) 0.75040(8) 0.09206(13) 0.0236(3) Uani 1 1 d . . .
N1 N 0.5136(2) 0.7624(4) -0.0049(5) 0.0432(14) Uani 1 1 d . . .
C1 C 0.5232(3) 0.8428(6) -0.0506(7) 0.055(2) Uani 1 1 d . . .
H1 H 0.5104 0.8945 -0.0158 0.066 Uiso 1 1 calc R U .
C2 C 0.5507(3) 0.8547(6) -0.1455(8) 0.063(2) Uani 1 1 d . . .
H2 H 0.5562 0.9121 -0.1771 0.075 Uiso 1 1 calc R U .
C3 C 0.5687(3) 0.7804(6) -0.1889(8) 0.056(2) Uani 1 1 d . . .
H3 H 0.5881 0.7866 -0.2532 0.067 Uiso 1 1 calc R U .
C4 C 0.5619(3) 0.6965(5) -0.1492(6) 0.0482(18) Uani 1 1 d . . .
C5 C 0.5315(3) 0.6908(6) -0.0509(6) 0.0497(18) Uani 1 1 d . . .
H5 H 0.5247 0.6337 -0.0199 0.060 Uiso 1 1 calc R U .
C6 C 0.5810(4) 0.6145(7) -0.1933(8) 0.078(3) Uani 1 1 d . . .
H6A H 0.5600 0.5987 -0.2668 0.117 Uiso 1 1 calc R U .
H6B H 0.5789 0.5666 -0.1362 0.117 Uiso 1 1 calc R U .
H6C H 0.6173 0.6225 -0.2070 0.117 Uiso 1 1 calc R U .
C7 C 0.3592(2) 0.8223(4) -0.0301(6) 0.0377(14) Uani 1 1 d . . .
C8 C 0.3806(3) 0.9092(4) -0.0345(6) 0.0381(14) Uani 1 1 d . . .
H8 H 0.4051 0.9292 0.0282 0.046 Uiso 1 1 calc R U .
C9 C 0.3666(3) 0.9648(5) -0.1268(8) 0.063(2) Uani 1 1 d . . .
H9 H 0.3810 1.0231 -0.1281 0.075 Uiso 1 1 calc R U .
C10 C 0.3306(3) 0.9346(5) -0.2202(7) 0.059(2) Uani 1 1 d . . .
H10 H 0.3219 0.9717 -0.2866 0.071 Uiso 1 1 calc R U .
C11 C 0.3081(3) 0.8517(5) -0.2156(6) 0.0483(17) Uani 1 1 d . . .
H11 H 0.2826 0.8330 -0.2771 0.058 Uiso 1 1 calc R U .
C12 C 0.3222(2) 0.7950(5) -0.1218(6) 0.0404(15) Uani 1 1 d . . .
H12 H 0.3066 0.7376 -0.1198 0.049 Uiso 1 1 calc R U .
C13 C 0.3555(2) 0.6412(4) 0.0452(6) 0.0377(14) Uani 1 1 d . . .
C14 C 0.3828(3) 0.5888(4) -0.0271(6) 0.0371(14) Uani 1 1 d . . .
H14 H 0.4159 0.6082 -0.0449 0.045 Uiso 1 1 calc R U .
C15 C 0.3624(3) 0.5092(5) -0.0729(8) 0.057(2) Uani 1 1 d . . .
H15 H 0.3810 0.4743 -0.1226 0.069 Uiso 1 1 calc R U .
C16 C 0.3136(3) 0.4802(5) -0.0453(7) 0.0553(19) Uani 1 1 d . . .
H16 H 0.2993 0.4254 -0.0763 0.066 Uiso 1 1 calc R U .
C17 C 0.2867(3) 0.5306(5) 0.0259(7) 0.0535(19) Uani 1 1 d . . .
H17 H 0.2538 0.5107 0.0441 0.064 Uiso 1 1 calc R U .
C18 C 0.3073(3) 0.6110(4) 0.0720(6) 0.0439(16) Uani 1 1 d . . .
H18 H 0.2885 0.6455 0.1218 0.053 Uiso 1 1 calc R U .
C19 C 0.3452(2) 0.7817(4) 0.2090(6) 0.0361(14) Uani 1 1 d . . .
C20 C 0.2994(2) 0.8318(4) 0.1888(6) 0.0397(14) Uani 1 1 d . . .
H20 H 0.2873 0.8520 0.1122 0.048 Uiso 1 1 calc R U .
C21 C 0.2715(3) 0.8522(5) 0.2812(6) 0.0435(15) Uani 1 1 d . . .
H21 H 0.2407 0.8868 0.2674 0.052 Uiso 1 1 calc R U .
C22 C 0.2886(3) 0.8221(5) 0.3933(6) 0.0468(16) Uani 1 1 d . . .
H22 H 0.2698 0.8367 0.4563 0.056 Uiso 1 1 calc R U .
C23 C 0.3343(3) 0.7698(5) 0.4127(6) 0.0485(17) Uani 1 1 d . . .
H23 H 0.3455 0.7463 0.4882 0.058 Uiso 1 1 calc R U .
C24 C 0.3626(2) 0.7529(4) 0.3211(6) 0.0327(13) Uani 1 1 d . . .
H24 H 0.3945 0.7210 0.3353 0.039 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 0.0033 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'
P P 0.1023 0.0942 '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 Cu1 P1 117.83(16) . .
N1 Cu1 I2 106.88(17) . .
P1 Cu1 I2 108.36(4) . .
N1 Cu1 I1 100.48(17) . .
P1 Cu1 I1 110.39(4) . .
I2 Cu1 I1 112.82(3) . .
N1 Cu1 Cu1 115.27(16) . 2_655
P1 Cu1 Cu1 126.84(6) . 2_655
I2 Cu1 Cu1 56.353(17) . 2_655
I1 Cu1 Cu1 56.471(17) . 2_655
Cu1 I1 Cu1 67.06(3) 2_655 .
Cu1 I2 Cu1 67.29(3) . 2_655
C7 P1 C19 104.6(3) . .
C7 P1 C13 102.1(3) . .
C19 P1 C13 102.3(3) . .
C7 P1 Cu1 113.2(2) . .
C19 P1 Cu1 117.3(2) . .
C13 P1 Cu1 115.5(2) . .
C5 N1 C1 118.6(7) . .
C5 N1 Cu1 121.1(5) . .
C1 N1 Cu1 120.3(5) . .
N1 C1 C2 124.1(8) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 115.4(8) . .
C3 C2 H2 122.3 . .
C1 C2 H2 122.3 . .
C2 C3 C4 125.5(8) . .
C2 C3 H3 117.3 . .
C4 C3 H3 117.3 . .
C3 C4 C6 127.1(8) . .
C3 C4 C5 115.0(7) . .
C6 C4 C5 117.8(8) . .
N1 C5 C4 121.3(8) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
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 . .
C12 C7 C8 118.3(6) . .
C12 C7 P1 123.6(5) . .
C8 C7 P1 118.0(5) . .
C9 C8 C7 121.4(7) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 119.2(7) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 120.2(7) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.6(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C7 120.2(7) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C14 C13 C18 118.9(6) . .
C14 C13 P1 117.5(5) . .
C18 C13 P1 123.5(5) . .
C15 C14 C13 120.8(6) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 119.4(7) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 120.3(7) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 120.3(7) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 120.3(7) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
C24 C19 C20 119.6(6) . .
C24 C19 P1 117.7(5) . .
C20 C19 P1 122.7(5) . .
C21 C20 C19 119.9(6) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C20 120.5(6) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.4(6) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 119.5(7) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C19 121.0(6) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.072(6) .
Cu1 P1 2.2295(16) .
Cu1 I2 2.6566(8) .
Cu1 I1 2.6649(8) .
Cu1 Cu1 2.9439(15) 2_655
I1 Cu1 2.6648(8) 2_655
I2 Cu1 2.6566(8) 2_655
P1 C7 1.822(6) .
P1 C19 1.834(6) .
P1 C13 1.840(7) .
N1 C5 1.307(9) .
N1 C1 1.347(10) .
C1 C2 1.391(11) .
C1 H1 0.9500 .
C2 C3 1.327(13) .
C2 H2 0.9500 .
C3 C4 1.354(12) .
C3 H3 0.9500 .
C4 C6 1.439(12) .
C4 C5 1.462(10) .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C12 1.399(9) .
C7 C8 1.415(9) .
C8 C9 1.365(10) .
C8 H8 0.9500 .
C9 C10 1.411(12) .
C9 H9 0.9500 .
C10 C11 1.374(11) .
C10 H10 0.9500 .
C11 C12 1.388(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.400(9) .
C13 C18 1.400(9) .
C14 C15 1.381(10) .
C14 H14 0.9500 .
C15 C16 1.411(11) .
C15 H15 0.9500 .
C16 C17 1.369(11) .
C16 H16 0.9500 .
C17 C18 1.394(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.386(9) .
C19 C20 1.399(9) .
C20 C21 1.393(9) .
C20 H20 0.9500 .
C21 C22 1.390(10) .
C21 H21 0.9500 .
C22 C23 1.414(10) .
C22 H22 0.9500 .
C23 C24 1.383(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
