#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:49:22 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049410.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_7049410
loop_
_publ_author_name
'Paziresh, Sareh'
'Babadi Aghakhanpour, Reza'
'Fuertes, Sara'
'Sicilia, Violeta'
'Niroomand Hosseini, Fatemeh'
'Nabavizadeh, S. Masoud'
_publ_section_title
;
 A double rollover cycloplatinated(ii) skeleton: a versatile platform for
 tuning emission by chelating and non-chelating ancillary ligand systems.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5713
_journal_page_last               5724
_journal_paper_doi               10.1039/c9dt00807a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H36 N4 P2 Pt2 S2'
_chemical_formula_sum            'C48 H36 N4 P2 Pt2 S2'
_chemical_formula_weight         1185.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-04 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.0030(10)
_cell_angle_beta                 90.1800(10)
_cell_angle_gamma                110.3460(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1906(6)
_cell_length_b                   10.0261(7)
_cell_length_c                   12.9981(9)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.18
_cell_measurement_theta_min      4.59
_cell_volume                     1028.87(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0144P)²+6.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                4564
_reflns_number_total             4728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00807a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7049410--7049412.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7049410
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt01 Pt 0.719402(18) 0.406699(18) 0.876839(13) 0.01444(5) Uani 1 1 d .
P1 P 0.86402(13) 0.46380(13) 0.75003(9) 0.0164(2) Uani 1 1 d .
S1 S 0.85206(15) -0.04113(14) 0.74999(10) 0.0254(2) Uani 1 1 d .
C43 C 1.2050(6) 0.2066(6) 0.6457(5) 0.0344(12) Uani 1 1 d .
H43 H 1.2744 0.1556 0.6265 0.041 Uiso 1 1 calc R
C23 C 1.2269(5) 0.9633(5) 0.8604(4) 0.0232(9) Uani 1 1 d .
H23 H 1.3003 1.0640 0.8824 0.028 Uiso 1 1 calc R
N2 N 0.4190(4) 0.6384(4) 1.0037(3) 0.0152(7) Uani 1 1 d .
C3 C 0.5276(5) 0.7529(5) 0.8777(4) 0.0189(8) Uani 1 1 d .
H3 H 0.5311 0.8207 0.8439 0.023 Uiso 1 1 calc R
C31 C 0.6187(6) 0.2637(6) 0.5812(4) 0.0288(11) Uani 1 1 d .
H31 H 0.6065 0.2009 0.6206 0.035 Uiso 1 1 calc R
C44 C 1.2063(6) 0.2954(6) 0.7557(5) 0.0298(11) Uani 1 1 d .
H44 H 1.2780 0.3046 0.8110 0.036 Uiso 1 1 calc R
C25 C 1.0206(5) 0.7723(5) 0.9022(4) 0.0187(8) Uani 1 1 d .
H25 H 0.9574 0.7456 0.9527 0.022 Uiso 1 1 calc R
N1 N 0.7808(5) 0.2219(5) 0.8538(3) 0.0222(8) Uani 1 1 d .
C11 C 0.8091(5) 0.1102(5) 0.8087(4) 0.0205(9) Uani 1 1 d .
C30 C 0.7371(5) 0.4106(5) 0.6217(4) 0.0196(9) Uani 1 1 d .
C35 C 0.7533(6) 0.5044(6) 0.5634(4) 0.0233(9) Uani 1 1 d .
H35 H 0.8309 0.6036 0.5908 0.028 Uiso 1 1 calc R
C2 C 0.6247(5) 0.6679(5) 0.8503(4) 0.0180(8) Uani 1 1 d .
H2 H 0.6932 0.6809 0.7991 0.022 Uiso 1 1 calc R
C5 C 0.5116(5) 0.5544(5) 0.9738(3) 0.0142(8) Uani 1 1 d .
C32 C 0.5187(6) 0.2104(7) 0.4820(4) 0.0317(11) Uani 1 1 d .
H32 H 0.4397 0.1119 0.4551 0.038 Uiso 1 1 calc R
C20 C 1.0023(5) 0.6631(5) 0.7937(4) 0.0183(8) Uani 1 1 d .
C40 C 0.9938(5) 0.3582(5) 0.7037(4) 0.0196(9) Uani 1 1 d .
C34 C 0.6530(6) 0.4500(6) 0.4636(4) 0.0286(11) Uani 1 1 d .
H34 H 0.6646 0.5125 0.4240 0.034 Uiso 1 1 calc R
C4 C 0.4261(5) 0.7370(5) 0.9548(4) 0.0169(8) Uani 1 1 d .
H4 H 0.3626 0.7947 0.9729 0.020 Uiso 1 1 calc R
C24 C 1.1336(5) 0.9219(5) 0.9354(4) 0.0215(9) Uani 1 1 d .
H24 H 1.1465 0.9943 1.0084 0.026 Uiso 1 1 calc R
C33 C 0.5366(6) 0.3037(7) 0.4234(4) 0.0317(11) Uani 1 1 d .
H33 H 0.4700 0.2678 0.3568 0.038 Uiso 1 1 calc R
C22 C 1.2102(6) 0.8539(6) 0.7522(4) 0.0264(10) Uani 1 1 d .
H22 H 1.2730 0.8811 0.7017 0.032 Uiso 1 1 calc R
C41 C 0.9915(6) 0.2683(5) 0.5913(4) 0.0253(10) Uani 1 1 d .
H41 H 0.9195 0.2583 0.5358 0.030 Uiso 1 1 calc R
C45 C 1.1031(5) 0.3721(5) 0.7864(4) 0.0252(10) Uani 1 1 d .
H45 H 1.1065 0.4324 0.8615 0.030 Uiso 1 1 calc R
C1 C 0.6204(5) 0.5636(5) 0.8987(3) 0.0165(8) Uani 1 1 d .
C21 C 1.1004(5) 0.7045(5) 0.7196(4) 0.0216(9) Uani 1 1 d .
H21 H 1.0917 0.6309 0.6478 0.026 Uiso 1 1 calc R
C42 C 1.0969(7) 0.1938(6) 0.5623(5) 0.0312(11) Uani 1 1 d .
H42 H 1.0959 0.1350 0.4872 0.037 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C1 Pt01 N1 169.92(17) . .
C1 Pt01 N2 82.10(15) . 2_667
N1 Pt01 N2 90.71(14) . 2_667
C1 Pt01 P1 95.33(12) . .
N1 Pt01 P1 91.86(11) . .
N2 Pt01 P1 177.42(10) 2_667 .
C20 P1 C40 100.9(2) . .
C20 P1 C30 109.0(2) . .
C40 P1 C30 104.1(2) . .
C20 P1 Pt01 116.83(15) . .
C40 P1 Pt01 114.79(15) . .
C30 P1 Pt01 110.13(15) . .
C44 C43 C42 119.0(5) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
C24 C23 C22 119.7(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C4 N2 C5 118.0(4) . .
C4 N2 Pt01 128.6(3) . 2_667
C5 N2 Pt01 113.4(3) . 2_667
C4 C3 C2 120.5(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C32 C31 C30 120.2(5) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C43 C44 C45 121.5(5) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C20 C25 C24 120.0(4) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C11 N1 Pt01 160.4(4) . .
N1 C11 S1 178.2(4) . .
C35 C30 C31 119.6(4) . .
C35 C30 P1 124.6(4) . .
C31 C30 P1 115.8(4) . .
C30 C35 C34 120.0(5) . .
C30 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C3 C2 C1 120.9(4) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
N2 C5 C1 126.3(4) . .
N2 C5 C5 113.6(4) . 2_667
C1 C5 C5 120.0(5) . 2_667
C33 C32 C31 119.9(5) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C25 C20 C21 119.2(4) . .
C25 C20 P1 121.2(3) . .
C21 C20 P1 119.5(3) . .
C41 C40 C45 119.3(4) . .
C41 C40 P1 123.4(4) . .
C45 C40 P1 117.3(3) . .
C33 C34 C35 120.1(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
N2 C4 C3 120.4(4) . .
N2 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C23 C24 C25 120.4(4) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C34 C33 C32 120.2(5) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C21 C22 C23 120.0(4) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C42 C41 C40 120.0(5) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C44 C45 C40 119.8(5) . .
C44 C45 H45 120.1 . .
C40 C45 H45 120.1 . .
C2 C1 C5 113.8(4) . .
C2 C1 Pt01 135.2(3) . .
C5 C1 Pt01 110.7(3) . .
C22 C21 C20 120.6(4) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C41 C42 C43 120.5(5) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 C1 2.011(4) .
Pt01 N1 2.038(4) .
Pt01 N2 2.091(3) 2_667
Pt01 P1 2.2367(11) .
P1 C20 1.819(4) .
P1 C40 1.820(4) .
P1 C30 1.821(5) .
S1 C11 1.610(5) .
C43 C44 1.369(8) .
C43 C42 1.406(8) .
C43 H43 0.9300 .
C23 C24 1.385(7) .
C23 C22 1.389(7) .
C23 H23 0.9300 .
N2 C4 1.345(5) .
N2 C5 1.356(5) .
N2 Pt01 2.091(3) 2_667
C3 C4 1.387(6) .
C3 C2 1.397(6) .
C3 H3 0.9300 .
C31 C32 1.388(7) .
C31 C30 1.390(7) .
C31 H31 0.9300 .
C44 C45 1.389(7) .
C44 H44 0.9300 .
C25 C20 1.389(6) .
C25 C24 1.394(6) .
C25 H25 0.9300 .
N1 C11 1.173(6) .
C30 C35 1.385(6) .
C35 C34 1.394(7) .
C35 H35 0.9300 .
C2 C1 1.399(6) .
C2 H2 0.9300 .
C5 C1 1.404(6) .
C5 C5 1.448(8) 2_667
C32 C33 1.382(8) .
C32 H32 0.9300 .
C20 C21 1.400(6) .
C40 C41 1.396(6) .
C40 C45 1.403(7) .
C34 C33 1.378(8) .
C34 H34 0.9300 .
C4 H4 0.9300 .
C24 H24 0.9300 .
C33 H33 0.9300 .
C22 C21 1.383(7) .
C22 H22 0.9300 .
C41 C42 1.390(7) .
C41 H41 0.9300 .
C45 H45 0.9300 .
C21 H21 0.9300 .
C42 H42 0.9300 .
