#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:01:03 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191656 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/14/7041444.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_7041444
loop_
_publ_author_name
'Huang, Chun-Hua'
'Wen, Meng'
'Wang, Chun-Ya'
'Lu, Yong-Feng'
'Huang, Xi-He'
'Li, Hao-Hong'
'Wu, Shu-Ting'
'Zhuang, Nai-Feng'
'Hu, Xiao-Lin'
_publ_section_title
;
 A series of pure-blue-light emitting Cu(i) complexes with thermally
 activated delayed fluorescence: structural, photophysical, and
 computational studies.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1413
_journal_page_last               1419
_journal_paper_doi               10.1039/c6dt03965k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C43 H38 Cu I N2 O P2, C2 H5 O0.5'
_chemical_formula_sum            'C45 H43 Cu I N2 O1.5 P2'
_chemical_formula_weight         888.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2016-06-16 deposited with the CCDC.
2016-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.381(6)
_cell_length_b                   18.459(4)
_cell_length_c                   17.950(4)
_cell_measurement_reflns_used    7183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.03
_cell_volume                     8155(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30846
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+13.2310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                5681
_reflns_number_total             7183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03965k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041442--7041445.cif.
;
_cod_original_cell_volume        8156(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C45 H43 Cu I N2 O1.50 P2'
_cod_database_code               7041444
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.691805(11) 0.095607(16) 0.593763(19) 0.05377(10) Uani 1 1 d .
Cu1 Cu 0.630803(17) 0.17354(2) 0.63556(3) 0.03476(12) Uani 1 1 d .
P1 P 0.68453(3) 0.19956(5) 0.77870(5) 0.0306(2) Uani 1 1 d .
P2 P 0.59869(4) 0.27769(5) 0.55701(5) 0.0337(2) Uani 1 1 d .
O1 O 0.58840(10) 0.30241(13) 0.70538(14) 0.0374(6) Uani 1 1 d .
N1 N 0.56965(12) 0.10697(17) 0.62754(19) 0.0397(7) Uani 1 1 d .
N2 N 0.45111(15) -0.0237(2) 0.6345(3) 0.0619(10) Uani 1 1 d .
C1 C 0.72568(13) 0.1279(2) 0.8528(2) 0.0332(8) Uani 1 1 d .
C2 C 0.70499(17) 0.0581(2) 0.8376(3) 0.0494(10) Uani 1 1 d .
H2A H 0.6733 0.0474 0.7867 0.059 Uiso 1 1 calc R
C3 C 0.73131(19) 0.0041(2) 0.8980(3) 0.0625(12) Uani 1 1 d .
H3A H 0.7166 -0.0423 0.8882 0.075 Uiso 1 1 calc R
C4 C 0.7796(2) 0.0190(3) 0.9733(3) 0.0606(12) Uani 1 1 d .
H4A H 0.7970 -0.0168 1.0146 0.073 Uiso 1 1 calc R
C5 C 0.80088(19) 0.0866(3) 0.9855(3) 0.0603(12) Uani 1 1 d .
H5A H 0.8339 0.0963 1.0346 0.072 Uiso 1 1 calc R
C6 C 0.77452(16) 0.1415(2) 0.9264(2) 0.0492(10) Uani 1 1 d .
H6A H 0.7898 0.1876 0.9363 0.059 Uiso 1 1 calc R
C7 C 0.73398(13) 0.27199(19) 0.8010(2) 0.0358(8) Uani 1 1 d .
C8 C 0.76001(15) 0.2717(2) 0.7526(2) 0.0465(9) Uani 1 1 d .
H8A H 0.7538 0.2341 0.7142 0.056 Uiso 1 1 calc R
C9 C 0.79510(18) 0.3272(3) 0.7618(3) 0.0655(13) Uani 1 1 d .
H9A H 0.8126 0.3269 0.7296 0.079 Uiso 1 1 calc R
C10 C 0.80431(18) 0.3826(3) 0.8181(3) 0.0657(13) Uani 1 1 d .
H10A H 0.8275 0.4203 0.8233 0.079 Uiso 1 1 calc R
C11 C 0.77936(18) 0.3828(2) 0.8668(3) 0.0614(12) Uani 1 1 d .
H11A H 0.7863 0.4200 0.9058 0.074 Uiso 1 1 calc R
C12 C 0.74408(16) 0.3278(2) 0.8579(2) 0.0462(9) Uani 1 1 d .
H12A H 0.7270 0.3284 0.8906 0.055 Uiso 1 1 calc R
C13 C 0.64629(14) 0.23150(19) 0.8308(2) 0.0333(8) Uani 1 1 d .
C14 C 0.65509(15) 0.2049(2) 0.9097(2) 0.0393(8) Uani 1 1 d .
H14A H 0.6832 0.1720 0.9397 0.047 Uiso 1 1 calc R
C15 C 0.62344(15) 0.2258(2) 0.9442(2) 0.0431(9) Uani 1 1 d .
H15A H 0.6302 0.2070 0.9967 0.052 Uiso 1 1 calc R
C16 C 0.58199(15) 0.2743(2) 0.9013(2) 0.0450(10) Uani 1 1 d .
H16A H 0.5608 0.2886 0.9248 0.054 Uiso 1 1 calc R
C17 C 0.57159(15) 0.3021(2) 0.8224(2) 0.0420(9) Uani 1 1 d .
H17A H 0.5437 0.3353 0.7930 0.050 Uiso 1 1 calc R
C18 C 0.60358(14) 0.27944(19) 0.7889(2) 0.0347(8) Uani 1 1 d .
C19 C 0.62022(14) 0.3605(2) 0.6220(2) 0.0364(8) Uani 1 1 d .
C20 C 0.61422(13) 0.3622(2) 0.6947(2) 0.0340(8) Uani 1 1 d .
C21 C 0.63037(17) 0.4211(2) 0.7493(3) 0.0484(10) Uani 1 1 d .
H21A H 0.6245 0.4217 0.7958 0.058 Uiso 1 1 calc R
C22 C 0.65525(18) 0.4789(2) 0.7345(3) 0.0550(11) Uani 1 1 d .
H22A H 0.6675 0.5180 0.7722 0.066 Uiso 1 1 calc R
C23 C 0.66193(18) 0.4785(2) 0.6637(3) 0.0563(11) Uani 1 1 d .
H23A H 0.6784 0.5176 0.6532 0.068 Uiso 1 1 calc R
C24 C 0.64435(17) 0.4206(2) 0.6085(3) 0.0485(10) Uani 1 1 d .
H24A H 0.6488 0.4216 0.5605 0.058 Uiso 1 1 calc R
C25 C 0.52505(14) 0.2901(2) 0.4949(2) 0.0392(9) Uani 1 1 d .
C26 C 0.49998(17) 0.3568(3) 0.4756(3) 0.0574(11) Uani 1 1 d .
H26A H 0.5209 0.3984 0.4974 0.069 Uiso 1 1 calc R
C27 C 0.44389(19) 0.3628(3) 0.4240(3) 0.0730(15) Uani 1 1 d .
H27A H 0.4279 0.4085 0.4119 0.088 Uiso 1 1 calc R
C28 C 0.41200(18) 0.3029(4) 0.3909(3) 0.0736(16) Uani 1 1 d .
H28A H 0.3746 0.3072 0.3557 0.088 Uiso 1 1 calc R
C29 C 0.43654(18) 0.2364(3) 0.4110(3) 0.0666(14) Uani 1 1 d .
H29A H 0.4153 0.1950 0.3896 0.080 Uiso 1 1 calc R
C30 C 0.49167(15) 0.2296(3) 0.4620(2) 0.0501(10) Uani 1 1 d .
H30A H 0.5071 0.1837 0.4748 0.060 Uiso 1 1 calc R
C31 C 0.61861(15) 0.2950(2) 0.4760(2) 0.0393(8) Uani 1 1 d .
C32 C 0.58172(19) 0.3014(3) 0.3893(2) 0.0624(13) Uani 1 1 d .
H32A H 0.5447 0.2977 0.3699 0.075 Uiso 1 1 calc R
C33 C 0.5997(2) 0.3132(3) 0.3307(3) 0.0837(18) Uani 1 1 d .
H33A H 0.5748 0.3169 0.2723 0.100 Uiso 1 1 calc R
C34 C 0.6542(2) 0.3194(3) 0.3592(4) 0.0808(17) Uani 1 1 d .
H34A H 0.6661 0.3282 0.3203 0.097 Uiso 1 1 calc R
C35 C 0.6910(2) 0.3126(3) 0.4445(3) 0.0681(14) Uani 1 1 d .
H35A H 0.7279 0.3172 0.4638 0.082 Uiso 1 1 calc R
C36 C 0.67347(17) 0.2987(3) 0.5022(3) 0.0558(11) Uani 1 1 d .
H36A H 0.6989 0.2917 0.5598 0.067 Uiso 1 1 calc R
C37 C 0.53017(15) 0.1333(2) 0.6405(2) 0.0428(9) Uani 1 1 d .
H37A H 0.5299 0.1830 0.6489 0.051 Uiso 1 1 calc R
C38 C 0.49046(16) 0.0932(2) 0.6423(3) 0.0477(10) Uani 1 1 d .
H38A H 0.4644 0.1158 0.6511 0.057 Uiso 1 1 calc R
C39 C 0.48881(15) 0.0182(2) 0.6310(2) 0.0455(9) Uani 1 1 d .
C40 C 0.52997(16) -0.0104(2) 0.6173(2) 0.0471(9) Uani 1 1 d .
H40A H 0.5315 -0.0599 0.6095 0.057 Uiso 1 1 calc R
C41 C 0.56766(15) 0.0347(2) 0.6154(2) 0.0445(9) Uani 1 1 d .
H41A H 0.5937 0.0140 0.6051 0.053 Uiso 1 1 calc R
C42 C 0.40471(18) 0.0075(3) 0.6362(3) 0.0715(14) Uani 1 1 d .
H42A H 0.3879 0.0432 0.5917 0.086 Uiso 1 1 calc R
H42B H 0.4166 0.0299 0.6910 0.086 Uiso 1 1 calc R
H42C H 0.3789 -0.0300 0.6271 0.086 Uiso 1 1 calc R
C43 C 0.4508(2) -0.1021(3) 0.6258(4) 0.0747(14) Uani 1 1 d .
H43B H 0.4229 -0.1225 0.6346 0.090 Uiso 1 1 calc R
H43C H 0.4855 -0.1212 0.6678 0.090 Uiso 1 1 calc R
H43A H 0.4440 -0.1142 0.5693 0.090 Uiso 1 1 calc R
O2 O 0.5000 0.4686(4) 0.7500 0.111(2) Uani 1 2 d S
C44 C 0.4872(5) 0.5086(5) 0.6794(6) 0.176(4) Uani 1 1 d .
H44A H 0.4626 0.5467 0.6754 0.212 Uiso 1 1 calc R
H44B H 0.5202 0.5317 0.6875 0.212 Uiso 1 1 calc R
C45 C 0.4653(5) 0.4743(5) 0.6071(6) 0.214(7) Uani 1 1 d .
H45C H 0.4579 0.5077 0.5615 0.321 Uiso 1 1 calc R
H45D H 0.4319 0.4524 0.5970 0.321 Uiso 1 1 calc R
H45A H 0.4897 0.4374 0.6090 0.321 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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
N1 Cu1 P2 113.11(9) .
N1 Cu1 P1 105.59(9) .
P2 Cu1 P1 110.69(4) .
N1 Cu1 I1 107.65(8) .
P2 Cu1 I1 113.61(3) .
P1 Cu1 I1 105.62(3) .
C1 P1 C7 103.12(16) .
C1 P1 C13 100.74(15) .
C7 P1 C13 103.65(16) .
C1 P1 Cu1 119.45(12) .
C7 P1 Cu1 114.01(11) .
C13 P1 Cu1 113.82(12) .
C25 P2 C31 101.83(16) .
C25 P2 C19 101.63(17) .
C31 P2 C19 102.85(17) .
C25 P2 Cu1 117.67(13) .
C31 P2 Cu1 116.76(12) .
C19 P2 Cu1 113.85(11) .
C20 O1 C18 119.0(3) .
C37 N1 C41 114.5(3) .
C37 N1 Cu1 121.0(3) .
C41 N1 Cu1 124.4(2) .
C39 N2 C42 121.6(4) .
C39 N2 C43 121.9(4) .
C42 N2 C43 116.1(4) .
C6 C1 C2 118.8(4) .
C6 C1 P1 122.6(3) .
C2 C1 P1 118.4(3) .
C1 C2 C3 120.3(4) .
C2 C3 C4 120.3(4) .
C5 C4 C3 118.9(4) .
C4 C5 C6 121.5(4) .
C1 C6 C5 120.1(4) .
C12 C7 C8 119.1(4) .
C12 C7 P1 124.1(3) .
C8 C7 P1 116.6(3) .
C9 C8 C7 119.8(4) .
C10 C9 C8 120.3(4) .
C9 C10 C11 120.1(4) .
C10 C11 C12 120.1(4) .
C7 C12 C11 120.5(4) .
C18 C13 C14 116.3(3) .
C18 C13 P1 120.4(2) .
C14 C13 P1 123.1(3) .
C15 C14 C13 122.0(4) .
C16 C15 C14 120.0(3) .
C15 C16 C17 120.1(3) .
C18 C17 C16 118.6(4) .
C17 C18 C13 123.1(3) .
C17 C18 O1 117.1(3) .
C13 C18 O1 119.7(3) .
C24 C19 C20 116.5(3) .
C24 C19 P2 126.4(3) .
C20 C19 P2 117.1(3) .
C21 C20 O1 122.6(3) .
C21 C20 C19 121.9(3) .
O1 C20 C19 115.4(3) .
C22 C21 C20 119.7(4) .
C23 C22 C21 119.6(4) .
C24 C23 C22 120.2(4) .
C23 C24 C19 122.1(4) .
C26 C25 C30 116.9(4) .
C26 C25 P2 123.7(3) .
C30 C25 P2 119.3(3) .
C25 C26 C27 121.1(5) .
C28 C27 C26 121.0(5) .
C27 C28 C29 118.2(4) .
C28 C29 C30 121.3(5) .
C29 C30 C25 121.4(5) .
C32 C31 C36 118.1(3) .
C32 C31 P2 123.3(3) .
C36 C31 P2 118.5(3) .
C31 C32 C33 120.3(4) .
C34 C33 C32 119.9(5) .
C35 C34 C33 120.3(4) .
C34 C35 C36 119.9(4) .
C35 C36 C31 121.3(4) .
N1 C37 C38 125.3(4) .
C37 C38 C39 120.3(4) .
N2 C39 C38 122.1(4) .
N2 C39 C40 122.7(4) .
C38 C39 C40 115.1(3) .
C41 C40 C39 120.2(4) .
N1 C41 C40 124.6(4) .
C44 O2 C44 113.8(11) 2_656
C45 C44 O2 116.5(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6312(6) .
Cu1 N1 2.072(3) .
Cu1 P2 2.2880(11) .
Cu1 P1 2.2925(13) .
P1 C1 1.827(4) .
P1 C7 1.833(4) .
P1 C13 1.847(3) .
P2 C25 1.828(4) .
P2 C31 1.832(3) .
P2 C19 1.834(4) .
O1 C20 1.390(4) .
O1 C18 1.403(4) .
N1 C37 1.344(5) .
N1 C41 1.349(5) .
N2 C39 1.346(5) .
N2 C42 1.452(5) .
N2 C43 1.455(6) .
C1 C6 1.381(5) .
C1 C2 1.385(5) .
C2 C3 1.386(6) .
C3 C4 1.391(7) .
C4 C5 1.354(7) .
C5 C6 1.387(6) .
C7 C12 1.377(5) .
C7 C8 1.392(5) .
C8 C9 1.380(6) .
C9 C10 1.369(7) .
C10 C11 1.372(7) .
C11 C12 1.378(6) .
C13 C18 1.382(5) .
C13 C14 1.399(5) .
C14 C15 1.377(5) .
C15 C16 1.370(5) .
C16 C17 1.393(5) .
C17 C18 1.381(5) .
C19 C24 1.386(5) .
C19 C20 1.399(5) .
C20 C21 1.379(5) .
C21 C22 1.377(6) .
C22 C23 1.376(6) .
C23 C24 1.372(6) .
C25 C26 1.377(6) .
C25 C30 1.390(6) .
C26 C27 1.391(6) .
C27 C28 1.364(8) .
C28 C29 1.368(8) .
C29 C30 1.369(6) .
C31 C32 1.382(5) .
C31 C36 1.386(5) .
C32 C33 1.397(6) .
C33 C34 1.369(7) .
C34 C35 1.363(7) .
C35 C36 1.378(6) .
C37 C38 1.363(5) .
C38 C39 1.397(6) .
C39 C40 1.410(5) .
C40 C41 1.368(5) .
O2 C44 1.351(8) 2_656
O2 C44 1.351(8) .
C44 C45 1.291(11) .
