#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:49:22 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049412.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_7049412
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         'C46 H36 N8 P2 Pt2'
_chemical_formula_sum            'C46 H36 N8 P2 Pt2'
_chemical_formula_weight         1152.95
_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                110.033(2)
_cell_angle_beta                 90.129(2)
_cell_angle_gamma                110.867(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2323(14)
_cell_length_b                   9.5583(15)
_cell_length_c                   12.8452(19)
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.43
_cell_measurement_theta_min      4.84
_cell_volume                     985.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.907
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11921
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    7.221
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.807
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+32.9748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                4084
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00807a2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049410--7049412.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7049412
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 0.77892(5) 0.59620(6) 0.11949(4) 0.02286(15) Uani 1 1 d .
P1 P 0.6367(4) 0.5390(4) 0.2502(3) 0.0248(6) Uani 1 1 d .
C33 C 0.2892(17) 0.7947(19) 0.3463(15) 0.047(4) Uani 1 1 d .
H33 H 0.2161 0.8426 0.3636 0.056 Uiso 1 1 calc R
C1 C 0.8797(13) 0.4362(15) 0.1057(10) 0.026(2) Uani 1 1 d .
N1 N 1.0815(12) 0.3593(12) 0.0030(8) 0.024(2) Uani 1 1 d .
C3 C 0.9697(15) 0.2388(16) 0.1324(11) 0.030(3) Uani 1 1 d .
H3 H 0.9645 0.1673 0.1678 0.036 Uiso 1 1 calc R
C20 C 0.7658(15) 0.5955(15) 0.3782(9) 0.026(2) Uani 1 1 d .
N3 N 0.7066(14) 0.8931(15) 0.1943(9) 0.035(3) Uani 1 1 d .
C34 C 0.3990(18) 0.8079(18) 0.4333(14) 0.042(3) Uani 1 1 d .
H34 H 0.3975 0.8660 0.5078 0.051 Uiso 1 1 calc R
C31 C 0.3936(16) 0.6344(15) 0.2108(11) 0.034(3) Uani 1 1 d .
H31 H 0.3880 0.5722 0.1360 0.040 Uiso 1 1 calc R
C32 C 0.2964(16) 0.7117(16) 0.2404(13) 0.037(3) Uani 1 1 d .
H32 H 0.2297 0.7074 0.1841 0.044 Uiso 1 1 calc R
N2 N 0.7052(15) 0.7760(16) 0.1161(10) 0.039(3) Uani 1 1 d .
C41 C 0.4799(15) 0.2225(16) 0.1047(10) 0.030(3) Uani 1 1 d .
H41 H 0.5444 0.2514 0.0539 0.036 Uiso 1 1 calc R
C2 C 0.8739(15) 0.3281(15) 0.1580(10) 0.028(3) Uani 1 1 d .
H2 H 0.8057 0.3153 0.2102 0.033 Uiso 1 1 calc R
C30 C 0.5076(13) 0.6469(14) 0.2941(10) 0.024(2) Uani 1 1 d .
C35 C 0.5063(16) 0.7342(16) 0.4063(11) 0.032(3) Uani 1 1 d .
H35 H 0.5766 0.7429 0.4623 0.038 Uiso 1 1 calc R
C24 C 0.9852(17) 0.8000(19) 0.5099(12) 0.039(3) Uani 1 1 d .
H24 H 1.0641 0.9020 0.5333 0.046 Uiso 1 1 calc R
C43 C 0.2670(16) 0.0225(16) 0.1458(12) 0.033(3) Uani 1 1 d .
H43 H 0.1895 -0.0804 0.1229 0.040 Uiso 1 1 calc R
C22 C 0.8521(18) 0.5540(19) 0.5371(11) 0.039(3) Uani 1 1 d .
H22 H 0.8423 0.4897 0.5791 0.047 Uiso 1 1 calc R
C40 C 0.4987(14) 0.3333(15) 0.2112(10) 0.026(2) Uani 1 1 d .
C25 C 0.8831(16) 0.7428(16) 0.4127(10) 0.032(3) Uani 1 1 d .
H25 H 0.8951 0.8067 0.3701 0.038 Uiso 1 1 calc R
N4 N 0.7022(19) 1.0026(18) 0.2618(14) 0.056(4) Uani 1 1 d .
C23 C 0.9688(17) 0.7047(19) 0.5713(11) 0.038(3) Uani 1 1 d .
H23 H 1.0372 0.7422 0.6368 0.045 Uiso 1 1 calc R
C45 C 0.3975(16) 0.2878(17) 0.2861(12) 0.034(3) Uani 1 1 d .
H45 H 0.4060 0.3625 0.3573 0.040 Uiso 1 1 calc R
C42 C 0.3670(16) 0.0700(16) 0.0727(12) 0.032(3) Uani 1 1 d .
H42 H 0.3572 -0.0032 0.0006 0.039 Uiso 1 1 calc R
C21 C 0.7495(15) 0.4981(16) 0.4406(11) 0.032(3) Uani 1 1 d .
H21 H 0.6702 0.3962 0.4173 0.038 Uiso 1 1 calc R
C44 C 0.2861(19) 0.134(2) 0.2549(13) 0.044(3) Uani 1 1 d .
H44 H 0.2235 0.1035 0.3062 0.053 Uiso 1 1 calc R
C5 C 0.9900(13) 0.4453(15) 0.0291(9) 0.024(2) Uani 1 1 d .
C4 C 1.0724(14) 0.2565(15) 0.0548(10) 0.028(2) Uani 1 1 d .
H4 H 1.1354 0.1967 0.0385 0.033 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'
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 N2 169.6(5) . .
C1 Pt01 N1 81.9(4) . 2_765
N2 Pt01 N1 87.8(4) . 2_765
C1 Pt01 P1 94.8(3) . .
N2 Pt01 P1 95.5(3) . .
N1 Pt01 P1 176.7(3) 2_765 .
C40 P1 C30 100.6(6) . .
C40 P1 C20 109.7(6) . .
C30 P1 C20 104.5(6) . .
C40 P1 Pt01 116.1(4) . .
C30 P1 Pt01 115.1(4) . .
C20 P1 Pt01 109.8(4) . .
C32 C33 C34 117.8(13) . .
C2 C1 C5 113.7(11) . .
C2 C1 Pt01 135.5(9) . .
C5 C1 Pt01 110.6(9) . .
C4 N1 C5 118.4(10) . .
C4 N1 Pt01 128.1(9) . 2_765
C5 N1 Pt01 113.5(7) . 2_765
C4 C3 C2 120.4(11) . .
C25 C20 C21 119.5(12) . .
C25 C20 P1 116.2(9) . .
C21 C20 P1 124.3(10) . .
N4 N3 N2 175.5(16) . .
C35 C34 C33 120.4(14) . .
C32 C31 C30 120.3(13) . .
C31 C32 C33 123.9(14) . .
N3 N2 Pt01 128.2(10) . .
C42 C41 C40 120.8(12) . .
C1 C2 C3 120.7(11) . .
C35 C30 C31 118.0(11) . .
C35 C30 P1 123.0(10) . .
C31 C30 P1 118.9(9) . .
C34 C35 C30 119.4(13) . .
C23 C24 C25 119.2(14) . .
C42 C43 C44 118.3(13) . .
C23 C22 C21 120.1(13) . .
C41 C40 C45 118.6(12) . .
C41 C40 P1 120.9(9) . .
C45 C40 P1 120.3(10) . .
C20 C25 C24 121.2(13) . .
C24 C23 C22 120.6(13) . .
C44 C45 C40 120.7(13) . .
C41 C42 C43 121.4(13) . .
C22 C21 C20 119.4(12) . .
C45 C44 C43 120.1(14) . .
N1 C5 C1 126.1(11) . .
N1 C5 C5 114.4(12) . 2_765
C1 C5 C5 119.5(14) . 2_765
N1 C4 C3 120.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 C1 2.016(13) .
Pt01 N2 2.074(12) .
Pt01 N1 2.096(9) 2_765
Pt01 P1 2.230(3) .
P1 C40 1.810(12) .
P1 C30 1.811(12) .
P1 C20 1.828(12) .
C33 C32 1.33(2) .
C33 C34 1.45(2) .
C1 C2 1.398(17) .
C1 C5 1.419(15) .
N1 C4 1.343(15) .
N1 C5 1.345(16) .
N1 Pt01 2.096(9) 2_765
C3 C4 1.389(17) .
C3 C2 1.402(18) .
C20 C25 1.356(18) .
C20 C21 1.394(17) .
N3 N4 1.121(18) .
N3 N2 1.217(17) .
C34 C35 1.388(19) .
C31 C32 1.33(2) .
C31 C30 1.444(18) .
C41 C42 1.373(18) .
C41 C40 1.378(18) .
C30 C35 1.399(17) .
C24 C23 1.37(2) .
C24 C25 1.380(19) .
C43 C42 1.392(19) .
C43 C44 1.40(2) .
C22 C23 1.37(2) .
C22 C21 1.378(19) .
C40 C45 1.411(17) .
C45 C44 1.38(2) .
C5 C5 1.44(2) 2_765
