#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:20:12 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/76/7237697.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_7237697
loop_
_publ_author_name
'Mondal, Rajarshi'
'Lozada, Issiah B.'
'Davis, Rebecca L.'
'Williams, J. A. Gareth'
'Herbert, David E.'
_publ_section_title
;
 Exploiting synergy between ligand design and counterion interactions to
 boost room temperature phosphorescence from Cu(i) compounds
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3772
_journal_paper_doi               10.1039/C9TC00040B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C50 H36 Cu N2 P2, C24 H20 B'
_chemical_formula_sum            'C74 H56 B Cu N2 P2'
_chemical_formula_weight         1109.49
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.9930(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2037(7)
_cell_length_b                   18.8070(7)
_cell_length_c                   18.1095(6)
_cell_measurement_reflns_used    9236
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.63
_cell_volume                     5524.5(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0722
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0490
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5936
_reflns_number_total             8513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc00040b2.cif
_cod_data_source_block           deh023_sad
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237697
_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   0.885
_shelx_estimated_absorpt_t_max   0.942
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 0.5000 0.17004(2) 0.7500 0.01506(10) Uani 1 2 d S T P
P1 P 0.58321(3) 0.12627(3) 0.70090(3) 0.01532(12) Uani 1 1 d . . .
B1 B 1.0000 0.05305(19) 0.7500 0.0270(8) Uani 1 2 d S T P
C21 C 0.60150(13) -0.00793(11) 0.76850(12) 0.0211(4) Uani 1 1 d . . .
H21 H 0.5705 0.0112 0.7942 0.025 Uiso 1 1 calc R U .
C20 C 0.61779(12) 0.03391(10) 0.71424(12) 0.0179(4) Uani 1 1 d . . .
C26 C 0.95913(14) 0.00293(11) 0.79601(13) 0.0251(5) Uani 1 1 d . . .
C27 C 0.92273(14) -0.06339(12) 0.76412(14) 0.0277(5) Uani 1 1 d . . .
H27 H 0.9221 -0.0796 0.7141 0.033 Uiso 1 1 calc R U .
C22 C 0.63042(15) -0.07773(12) 0.78537(14) 0.0298(5) Uani 1 1 d . . .
H22 H 0.6190 -0.1062 0.8223 0.036 Uiso 1 1 calc R U .
C30 C 0.92066(15) -0.01926(13) 0.90745(14) 0.0321(5) Uani 1 1 d . . .
H30 H 0.9199 -0.0032 0.9569 0.038 Uiso 1 1 calc R U .
C24 C 0.69177(15) -0.06402(13) 0.69408(15) 0.0324(6) Uani 1 1 d . . .
H24 H 0.7226 -0.0835 0.6684 0.039 Uiso 1 1 calc R U .
C23 C 0.67571(16) -0.10511(13) 0.74800(15) 0.0341(6) Uani 1 1 d . . .
H23 H 0.6958 -0.1525 0.7596 0.041 Uiso 1 1 calc R U .
C31 C 0.95546(16) 0.02322(12) 0.86912(14) 0.0326(6) Uani 1 1 d . . .
H31 H 0.9778 0.0680 0.8932 0.039 Uiso 1 1 calc R U .
C29 C 0.88686(15) -0.08488(14) 0.87460(15) 0.0314(5) Uani 1 1 d . . .
H29 H 0.8637 -0.1144 0.9012 0.038 Uiso 1 1 calc R U .
C25 C 0.66356(14) 0.00504(12) 0.67687(13) 0.0246(5) Uani 1 1 d . . .
H25 H 0.6752 0.0330 0.6397 0.030 Uiso 1 1 calc R U .
C33 C 0.90139(15) 0.16892(12) 0.68904(14) 0.0266(5) Uani 1 1 d . . .
H33 H 0.9372 0.1951 0.7367 0.032 Uiso 1 1 calc R U .
C32 C 0.92233(15) 0.09929(12) 0.68082(14) 0.0285(5) Uani 1 1 d . . .
C34 C 0.83028(16) 0.20195(13) 0.63041(15) 0.0330(5) Uani 1 1 d . . .
H34 H 0.8189 0.2497 0.6389 0.040 Uiso 1 1 calc R U .
C35 C 0.77646(17) 0.16644(14) 0.56057(17) 0.0370(6) Uani 1 1 d . . .
H35 H 0.7280 0.1890 0.5206 0.044 Uiso 1 1 calc R U .
C36 C 0.79459(18) 0.09729(15) 0.54991(18) 0.0489(8) Uani 1 1 d . . .
H36 H 0.7583 0.0715 0.5020 0.059 Uiso 1 1 calc R U .
C37 C 0.86519(18) 0.06531(14) 0.60849(18) 0.0531(9) Uani 1 1 d . . .
H37 H 0.8758 0.0175 0.5993 0.064 Uiso 1 1 calc R U .
N1 N 0.40398(10) 0.23659(8) 0.67699(10) 0.0152(3) Uani 1 1 d . . .
C9 C 0.32746(12) 0.22522(10) 0.67581(11) 0.0144(4) Uani 1 1 d . . .
C1 C 0.40913(13) 0.28544(10) 0.62804(12) 0.0179(4) Uani 1 1 d . . .
H1 H 0.4616 0.2933 0.6300 0.021 Uiso 1 1 calc R U .
C2 C 0.34181(13) 0.32767(10) 0.57191(12) 0.0183(4) Uani 1 1 d . . .
C8 C 0.25608(12) 0.26285(10) 0.62107(11) 0.0163(4) Uani 1 1 d . . .
C7 C 0.26353(13) 0.31617(10) 0.56722(12) 0.0176(4) Uani 1 1 d . . .
C13 C 0.18080(13) 0.24653(11) 0.62077(13) 0.0212(4) Uani 1 1 d . . .
H13 H 0.1322 0.2708 0.5837 0.025 Uiso 1 1 calc R U .
C3 C 0.35301(15) 0.37890(11) 0.52074(13) 0.0253(5) Uani 1 1 d . . .
H3 H 0.4062 0.3867 0.5245 0.030 Uiso 1 1 calc R U .
C12 C 0.17623(13) 0.19609(13) 0.67326(13) 0.0246(5) Uani 1 1 d . . .
H12 H 0.1245 0.1854 0.6717 0.029 Uiso 1 1 calc R U .
C6 C 0.19688(14) 0.35719(12) 0.51107(13) 0.0236(4) Uani 1 1 d . . .
H6 H 0.1434 0.3507 0.5071 0.028 Uiso 1 1 calc R U .
C4 C 0.28647(16) 0.41746(12) 0.46548(14) 0.0298(5) Uani 1 1 d . . .
H4 H 0.2932 0.4512 0.4300 0.036 Uiso 1 1 calc R U .
C5 C 0.20940(16) 0.40673(12) 0.46191(13) 0.0296(5) Uani 1 1 d . . .
H5 H 0.1641 0.4344 0.4245 0.036 Uiso 1 1 calc R U .
C14 C 0.56657(12) 0.15012(11) 0.59650(12) 0.0181(4) Uani 1 1 d . . .
C15 C 0.52737(14) 0.10289(12) 0.53082(13) 0.0249(5) Uani 1 1 d . . .
H15 H 0.5125 0.0569 0.5411 0.030 Uiso 1 1 calc R U .
C16 C 0.50981(15) 0.12241(14) 0.45028(14) 0.0308(5) Uani 1 1 d . . .
H16 H 0.4836 0.0896 0.4061 0.037 Uiso 1 1 calc R U .
C19 C 0.58589(14) 0.21797(12) 0.57967(13) 0.0259(5) Uani 1 1 d . . .
H19 H 0.6121 0.2510 0.6236 0.031 Uiso 1 1 calc R U .
C18 C 0.56702(15) 0.23779(13) 0.49881(14) 0.0306(5) Uani 1 1 d . . .
H18 H 0.5793 0.2845 0.4878 0.037 Uiso 1 1 calc R U .
C17 C 0.53052(14) 0.18957(14) 0.43467(14) 0.0302(5) Uani 1 1 d . . .
H17 H 0.5197 0.2025 0.3800 0.036 Uiso 1 1 calc R U .
C10 C 0.32246(12) 0.17387(10) 0.73078(12) 0.0157(4) Uani 1 1 d . . .
C11 C 0.24703(13) 0.16025(12) 0.72902(13) 0.0224(4) Uani 1 1 d . . .
H11 H 0.2433 0.1263 0.7660 0.027 Uiso 1 1 calc R U .
C28 C 0.88790(15) -0.10615(13) 0.80188(15) 0.0322(5) Uani 1 1 d . . .
H28 H 0.8644 -0.1506 0.7777 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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 N1 105.46(9) . 2_656
N1 Cu1 P1 87.04(5) . 2_656
N1 Cu1 P1 119.87(5) 2_656 2_656
N1 Cu1 P1 119.87(5) . .
N1 Cu1 P1 87.04(5) 2_656 .
P1 Cu1 P1 136.73(3) 2_656 .
C20 P1 C14 104.79(9) . .
C20 P1 C10 102.38(9) . 2_656
C14 P1 C10 104.06(9) . 2_656
C20 P1 Cu1 123.61(7) . .
C14 P1 Cu1 119.81(7) . .
C10 P1 Cu1 98.53(6) 2_656 .
C26 B1 C26 110.0(3) 2_756 .
C26 B1 C32 110.30(11) 2_756 .
C26 B1 C32 104.98(11) . .
C26 B1 C32 104.99(11) 2_756 2_756
C26 B1 C32 110.30(11) . 2_756
C32 B1 C32 116.3(3) . 2_756
C20 C21 C22 120.4(2) . .
C21 C20 C25 119.10(19) . .
C21 C20 P1 117.39(15) . .
C25 C20 P1 123.39(16) . .
C27 C26 C31 114.3(2) . .
C27 C26 B1 122.5(2) . .
C31 C26 B1 123.16(19) . .
C28 C27 C26 123.3(2) . .
C23 C22 C21 119.5(2) . .
C31 C30 C29 120.9(2) . .
C23 C24 C25 120.8(2) . .
C24 C23 C22 120.3(2) . .
C30 C31 C26 122.8(2) . .
C28 C29 C30 118.0(2) . .
C24 C25 C20 119.9(2) . .
C32 C33 C34 122.9(2) . .
C33 C32 C37 113.9(2) . .
C33 C32 B1 126.7(2) . .
C37 C32 B1 119.1(2) . .
C35 C34 C33 120.9(2) . .
C34 C35 C36 118.2(2) . .
C35 C36 C37 120.2(3) . .
C36 C37 C32 123.8(3) . .
C1 N1 C9 118.26(17) . .
C1 N1 Cu1 123.95(14) . .
C9 N1 Cu1 117.64(12) . .
N1 C9 C8 121.68(17) . .
N1 C9 C10 118.26(17) . .
C8 C9 C10 120.06(18) . .
N1 C1 C2 124.81(19) . .
C7 C2 C3 120.61(19) . .
C7 C2 C1 118.48(18) . .
C3 C2 C1 120.9(2) . .
C13 C8 C9 118.57(18) . .
C13 C8 C7 122.65(18) . .
C9 C8 C7 118.78(18) . .
C2 C7 C6 118.50(19) . .
C2 C7 C8 117.94(18) . .
C6 C7 C8 123.6(2) . .
C12 C13 C8 121.01(19) . .
C4 C3 C2 119.6(2) . .
C13 C12 C11 120.54(19) . .
C5 C6 C7 119.8(2) . .
C3 C4 C5 119.6(2) . .
C6 C5 C4 121.9(2) . .
C19 C14 C15 118.63(19) . .
C19 C14 P1 120.70(16) . .
C15 C14 P1 120.41(17) . .
C16 C15 C14 120.7(2) . .
C17 C16 C15 120.0(2) . .
C14 C19 C18 120.5(2) . .
C17 C18 C19 120.1(2) . .
C18 C17 C16 119.9(2) . .
C11 C10 C9 119.28(18) . .
C11 C10 P1 122.81(15) . 2_656
C9 C10 P1 117.88(14) . 2_656
C10 C11 C12 120.50(19) . .
C27 C28 C29 120.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0669(16) .
Cu1 N1 2.0669(16) 2_656
Cu1 P1 2.2327(5) 2_656
Cu1 P1 2.2328(5) .
P1 C20 1.826(2) .
P1 C14 1.830(2) .
P1 C10 1.831(2) 2_656
B1 C26 1.643(3) 2_756
B1 C26 1.643(3) .
B1 C32 1.648(3) .
B1 C32 1.648(3) 2_756
C21 C20 1.392(3) .
C21 C22 1.396(3) .
C20 C25 1.400(3) .
C26 C27 1.407(3) .
C26 C31 1.408(3) .
C27 C28 1.382(3) .
C22 C23 1.382(4) .
C30 C31 1.386(4) .
C30 C29 1.387(4) .
C24 C23 1.377(4) .
C24 C25 1.379(3) .
C29 C28 1.385(3) .
C33 C32 1.391(3) .
C33 C34 1.393(3) .
C32 C37 1.403(3) .
C34 C35 1.371(4) .
C35 C36 1.377(4) .
C36 C37 1.379(4) .
N1 C1 1.309(2) .
N1 C9 1.400(2) .
C9 C8 1.415(3) .
C9 C10 1.419(3) .
C1 C2 1.427(3) .
C2 C7 1.405(3) .
C2 C3 1.414(3) .
C8 C13 1.402(3) .
C8 C7 1.447(3) .
C7 C6 1.408(3) .
C13 C12 1.372(3) .
C3 C4 1.376(3) .
C12 C11 1.398(3) .
C6 C5 1.377(3) .
C4 C5 1.390(4) .
C14 C19 1.394(3) .
C14 C15 1.394(3) .
C15 C16 1.393(3) .
C16 C17 1.384(4) .
C19 C18 1.394(3) .
C18 C17 1.383(3) .
C10 C11 1.383(3) .
C10 P1 1.831(2) 2_656
