#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031600.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_7031600
loop_
_publ_author_name
'Chakraborty, Sourav'
'Mondal, Snehasish'
'Bhowmick, Sourav'
'Ma, Jianqiu'
'Tan, Hongwei'
'Neogi, Subhadip'
'Das, Neeladri'
_publ_section_title
;
 Triptycene based organometallic complexes: a new class of acceptor
 synthons for supramolecular ensembles.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13270
_journal_page_last               13277
_journal_paper_doi               10.1039/c4dt01298d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C61 H106 Br3 Cl15 P6 Pt3'
_chemical_formula_sum            'C61 H106 Br3 Cl15 P6 Pt3'
_chemical_formula_weight         2382.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 112.156(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   16.482(5)
_cell_length_b                   29.135(5)
_cell_length_c                   10.874(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_volume                     4836(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12376
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    6.112
_exptl_absorpt_correction_T_max  0.5275
_exptl_absorpt_correction_T_min  0.4059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.291
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0506
_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)+(0.0828P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5790
_reflns_number_total             6148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01298d2.cif
_cod_data_source_block           1
_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_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031600.cif.
;
_cod_original_sg_symbol_H-M      Cm
_cod_database_code               7031600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
C1 C 0.2105(11) 1.0000 0.2722(16) 0.015(3) Uani 1 2 d SU
H1 H 0.2035 1.0000 0.3551 0.019 Uiso 1 2 calc SR
C2 C 0.2873(12) 0.9117(6) 0.5787(16) 0.051(4) Uani 1 1 d U
H2A H 0.2431 0.8980 0.4993 0.076 Uiso 1 1 calc R
H2B H 0.2814 0.9452 0.5739 0.076 Uiso 1 1 calc R
H2C H 0.2785 0.9005 0.6579 0.076 Uiso 1 1 calc R
C3 C 0.3801(13) 0.8980(4) 0.5868(15) 0.045(3) Uani 1 1 d U
H3A H 0.3854 0.8642 0.5882 0.053 Uiso 1 1 calc R
H3B H 0.4246 0.9102 0.6699 0.053 Uiso 1 1 calc R
C4 C 0.3163(10) 0.8939(5) 0.2934(13) 0.035(3) Uani 1 1 d U
H4A H 0.2576 0.9042 0.2871 0.042 Uiso 1 1 calc R
H4B H 0.3248 0.9051 0.2131 0.042 Uiso 1 1 calc R
C5 C 0.5025(10) 0.8950(5) 0.4501(15) 0.037(3) Uani 1 1 d U
H5A H 0.5509 0.9063 0.5303 0.044 Uiso 1 1 calc R
H5B H 0.4984 0.8613 0.4584 0.044 Uiso 1 1 calc R
C6 C 0.5232(14) 0.9060(6) 0.326(2) 0.058(5) Uani 1 1 d U
H6A H 0.5149 0.9389 0.3061 0.086 Uiso 1 1 calc R
H6B H 0.4839 0.8884 0.2498 0.086 Uiso 1 1 calc R
H6C H 0.5841 0.8977 0.3425 0.086 Uiso 1 1 calc R
C7 C 0.2935(11) 1.0000 0.2688(17) 0.018(3) Uani 1 2 d SU
C8 C 0.3060(12) 1.0000 0.1502(18) 0.021(3) Uani 1 2 d SU
H8 H 0.3635 1.0000 0.1498 0.025 Uiso 1 2 calc SR
C9 C 0.2321(12) 1.0000 0.0294(18) 0.025(3) Uani 1 2 d SU
H9 H 0.2402 1.0000 -0.0526 0.029 Uiso 1 2 calc SR
C11 C 0.1382(12) 1.0000 0.1560(17) 0.019(3) Uani 1 2 d SU
C12 C 0.0451(11) 1.0000 0.1410(16) 0.020(3) Uani 1 2 d SU
H12 H 0.0371 1.0000 0.2277 0.023 Uiso 1 2 calc SR
C13 C 0.0033(7) 0.9584(4) 0.0536(11) 0.018(2) Uani 1 1 d U
C14 C 0.0140(8) 0.9576(4) -0.0699(11) 0.022(2) Uani 1 1 d U
C15 C 0.0629(12) 1.0000 -0.0888(18) 0.025(3) Uani 1 2 d SU
H15 H 0.0705 1.0000 -0.1758 0.030 Uiso 1 2 calc SR
C16 C -0.0185(9) 0.9220(4) -0.1550(12) 0.023(2) Uani 1 1 d U
H16 H -0.0128 0.9220 -0.2388 0.028 Uiso 1 1 calc R
C17 C -0.0607(9) 0.8851(4) -0.1192(12) 0.025(3) Uani 1 1 d U
H17 H -0.0838 0.8606 -0.1801 0.030 Uiso 1 1 calc R
C18 C -0.0691(8) 0.8839(4) 0.0029(13) 0.022(2) Uani 1 1 d U
C19 C -0.0364(8) 0.9219(4) 0.0896(11) 0.018(2) Uani 1 1 d U
H19 H -0.0419 0.9223 0.1735 0.022 Uiso 1 1 calc R
C21 C 0.0646(9) 0.7926(4) 0.0357(13) 0.029(3) Uani 1 1 d U
H21A H 0.0754 0.8233 0.0060 0.035 Uiso 1 1 calc R
H21B H 0.1220 0.7777 0.0822 0.035 Uiso 1 1 calc R
C22 C 0.0130(9) 0.7413(4) 0.2250(14) 0.030(3) Uani 1 1 d U
H22A H -0.0164 0.7426 0.2892 0.036 Uiso 1 1 calc R
H22B H -0.0207 0.7198 0.1534 0.036 Uiso 1 1 calc R
C23 C 0.0857(9) 0.8339(4) 0.2895(14) 0.029(3) Uani 1 1 d U
H23A H 0.1436 0.8185 0.3237 0.034 Uiso 1 1 calc R
H23B H 0.0932 0.8644 0.2552 0.034 Uiso 1 1 calc R
C25 C 0.1043(10) 0.7218(5) 0.2953(15) 0.037(3) Uani 1 1 d U
H25A H 0.1348 0.7394 0.3765 0.056 Uiso 1 1 calc R
H25B H 0.1370 0.7239 0.2366 0.056 Uiso 1 1 calc R
H25C H 0.1000 0.6896 0.3181 0.056 Uiso 1 1 calc R
C26 C 0.3170(11) 0.8424(5) 0.2917(14) 0.035(3) Uani 1 1 d U
H26A H 0.3113 0.8307 0.3726 0.052 Uiso 1 1 calc R
H26B H 0.3723 0.8316 0.2878 0.052 Uiso 1 1 calc R
H26C H 0.2680 0.8313 0.2138 0.052 Uiso 1 1 calc R
C28 C 0.2441(11) 0.8282(5) 0.9055(16) 0.037(3) Uani 1 1 d U
H28 H 0.2448 0.8065 0.9772 0.044 Uiso 1 1 calc R
C30 C 0.8742(11) 0.7639(5) 0.5066(16) 0.040(3) Uani 1 1 d U
H30 H 0.8436 0.7599 0.4085 0.048 Uiso 1 1 calc R
C81 C -0.280(2) 0.8884(11) -0.217(2) 0.140(12) Uani 1 1 d DU
H81A H -0.3346 0.9062 -0.2526 0.169 Uiso 1 1 calc R
H81B H -0.2306 0.9089 -0.2128 0.169 Uiso 1 1 calc R
C82A C -0.2842(19) 0.8489(18) -0.307(3) 0.27(3) Uani 1 1 d DU
H82A H -0.3429 0.8475 -0.3767 0.401 Uiso 1 1 calc R
H82B H -0.2722 0.8203 -0.2557 0.401 Uiso 1 1 calc R
H82C H -0.2407 0.8531 -0.3473 0.401 Uiso 1 1 calc R
C84 C -0.3569(14) 0.8356(10) -0.063(5) 0.160(15) Uani 1 1 d DU
H84A H -0.3555 0.8067 -0.1098 0.192 Uiso 1 1 calc R
H84B H -0.3546 0.8273 0.0266 0.192 Uiso 1 1 calc R
C84A C -0.4412(14) 0.8583(13) -0.135(3) 0.128(13) Uani 1 1 d DU
H84Q H -0.4656 0.8470 -0.2262 0.192 Uiso 1 1 calc R
H84W H -0.4323 0.8915 -0.1348 0.192 Uiso 1 1 calc R
H84R H -0.4818 0.8514 -0.0906 0.192 Uiso 1 1 calc R
C101 C 0.1499(12) 1.0000 0.0297(16) 0.020(3) Uani 1 2 d SU
C102 C 0.0549(11) 0.8396(6) 0.3970(15) 0.040(3) Uani 1 1 d U
H10A H 0.0510 0.8096 0.4348 0.060 Uiso 1 1 calc R
H10B H -0.0031 0.8541 0.3629 0.060 Uiso 1 1 calc R
H10C H 0.0959 0.8592 0.4659 0.060 Uiso 1 1 calc R
C103 C -0.5272(17) 1.0000 -0.0629(19) 0.044(4) Uani 1 2 d SU
H103 H -0.5034 1.0000 -0.1351 0.053 Uiso 1 2 calc SR
C203 C -0.2673(18) 0.9007(12) 0.190(2) 0.167(17) Uani 1 1 d DU
H20A H -0.2204 0.8790 0.2370 0.251 Uiso 1 1 calc R
H20B H -0.3242 0.8862 0.1726 0.251 Uiso 1 1 calc R
H20C H -0.2617 0.9280 0.2454 0.251 Uiso 1 1 calc R
C501 C -0.261(2) 0.9140(10) 0.064(3) 0.140(11) Uani 1 1 d DU
H50A H -0.2059 0.9315 0.0838 0.169 Uiso 1 1 calc R
H50B H -0.3102 0.9348 0.0162 0.169 Uiso 1 1 calc R
C20A C 0.0118(13) 0.7644(6) -0.0835(16) 0.049(4) Uani 1 1 d U
H20D H 0.0438 0.7615 -0.1429 0.074 Uiso 1 1 calc R
H20E H -0.0447 0.7794 -0.1306 0.074 Uiso 1 1 calc R
H20F H 0.0018 0.7338 -0.0544 0.074 Uiso 1 1 calc R
P1 P 0.0080(2) 0.79917(11) 0.1515(3) 0.0237(7) Uani 1 1 d U
P3 P 0.3998(3) 0.92157(10) 0.4410(3) 0.0260(7) Uani 1 1 d U
P7 P -0.2619(2) 0.86697(11) -0.0440(3) 0.0276(7) Uani 1 1 d U
Cl1 Cl 0.2070(3) 0.88179(13) 0.9342(4) 0.0499(10) Uani 1 1 d U
Cl2 Cl 0.1734(3) 0.80616(18) 0.7492(4) 0.0635(12) Uani 1 1 d U
Cl3 Cl 0.3515(3) 0.83259(14) 0.9055(5) 0.0537(11) Uani 1 1 d U
Cl4 Cl 0.8120(3) 0.73580(14) 0.5863(4) 0.0429(9) Uani 1 1 d U
Cl5 Cl 0.8846(4) 0.82250(13) 0.5419(5) 0.0551(12) Uani 1 1 d U
Cl6 Cl 0.9793(3) 0.73717(12) 0.5567(3) 0.0367(8) Uani 1 1 d U
Cl7 Cl -0.4369(4) 1.0000 0.0954(6) 0.0507(14) Uani 1 2 d SU
Cl8 Cl -0.5881(4) 0.95021(18) -0.0756(5) 0.0709(15) Uani 1 1 d U
Br3 Br 0.53821(13) 1.0000 0.65622(17) 0.0285(4) Uani 1 2 d SU
Br4 Br -0.20314(10) 0.76838(4) 0.13809(14) 0.0317(3) Uani 1 1 d U
Pt1 Pt 0.40266(5) 1.0000 0.44218(5) 0.01978(17) Uani 1 2 d SU
Pt2 Pt -0.1291 0.831522(14) 0.05866(4) 0.02170(15) Uani 1 1 d 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C11 C1 C7 120.0(15) . .
C2 C3 P3 110.0(11) . .
C26 C4 P3 115.9(11) . .
C6 C5 P3 111.7(11) . .
C8 C7 C1 121.5(16) . .
C8 C7 Pt1 117.9(12) . .
C1 C7 Pt1 120.5(12) . .
C7 C8 C9 119.2(16) . .
C101 C9 C8 120.6(16) . .
C1 C11 C101 119.4(15) . .
C1 C11 C12 127.3(15) . .
C101 C11 C12 113.3(15) . .
C11 C12 C13 105.9(9) . .
C11 C12 C13 105.9(9) . 2_575
C13 C12 C13 104.4(13) . 2_575
C19 C13 C14 119.8(10) . .
C19 C13 C12 125.6(11) . .
C14 C13 C12 114.4(10) . .
C16 C14 C13 120.0(11) . .
C16 C14 C15 128.1(12) . .
C13 C14 C15 111.9(11) . .
C101 C15 C14 105.2(10) . .
C101 C15 C14 105.2(10) . 2_575
C14 C15 C14 107.6(14) . 2_575
C14 C16 C17 120.1(11) . .
C18 C17 C16 121.4(11) . .
C17 C18 C19 117.6(11) . .
C17 C18 Pt2 122.8(9) . .
C19 C18 Pt2 119.5(8) . .
C13 C19 C18 120.9(10) . .
C20A C21 P1 111.6(10) . .
C25 C22 P1 115.6(9) . .
C102 C23 P1 111.7(10) . .
Cl1 C28 Cl3 110.7(8) . .
Cl1 C28 Cl2 110.2(9) . .
Cl3 C28 Cl2 108.7(8) . .
Cl5 C30 Cl4 111.8(7) . .
Cl5 C30 Cl6 110.9(9) . .
Cl4 C30 Cl6 108.8(9) . .
C82A C81 P7 110(2) . .
C84A C84 P7 117(2) . .
C9 C101 C11 119.3(16) . .
C9 C101 C15 128.4(15) . .
C11 C101 C15 112.4(15) . .
Cl8 C103 Cl8 113.0(15) . 2_575
Cl8 C103 Cl7 108.7(7) . .
Cl8 C103 Cl7 108.7(7) 2_575 .
C203 C501 P7 115.0(19) . .
C21 P1 C22 104.5(6) . .
C21 P1 C23 103.7(6) . .
C22 P1 C23 104.0(6) . .
C21 P1 Pt2 114.2(5) . .
C22 P1 Pt2 116.0(5) . .
C23 P1 Pt2 113.2(5) . .
C5 P3 C4 103.4(7) . .
C5 P3 C3 104.6(7) . .
C4 P3 C3 105.4(7) . .
C5 P3 Pt1 113.9(5) . .
C4 P3 Pt1 116.4(5) . .
C3 P3 Pt1 111.9(4) . .
C84 P7 C501 105(2) . .
C84 P7 C81 105(2) . .
C501 P7 C81 110.9(14) . .
C84 P7 Pt2 117.9(7) . .
C501 P7 Pt2 104.6(10) . .
C81 P7 Pt2 113.0(10) . .
C7 Pt1 P3 89.18(9) . .
C7 Pt1 P3 89.18(9) . 2_575
P3 Pt1 P3 177.76(19) . 2_575
C7 Pt1 Br3 179.8(4) . .
P3 Pt1 Br3 90.82(9) . .
P3 Pt1 Br3 90.82(9) 2_575 .
C18 Pt2 P7 90.0(4) . .
C18 Pt2 P1 86.0(4) . .
P7 Pt2 P1 175.66(11) . .
C18 Pt2 Br4 177.3(3) . .
P7 Pt2 Br4 89.94(9) . .
P1 Pt2 Br4 94.16(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.37(2) .
C1 C7 1.38(2) .
C2 C3 1.55(3) .
C3 P3 1.865(14) .
C4 C26 1.501(19) .
C4 P3 1.858(14) .
C5 C6 1.55(2) .
C5 P3 1.830(15) .
C7 C8 1.38(2) .
C7 Pt1 2.058(18) .
C8 C9 1.41(3) .
C9 C101 1.36(3) .
C11 C101 1.46(2) .
C11 C12 1.48(2) .
C12 C13 1.534(15) .
C12 C13 1.534(15) 2_575
C13 C19 1.379(16) .
C13 C14 1.419(16) .
C14 C16 1.357(17) .
C14 C15 1.531(16) .
C15 C101 1.52(2) .
C15 C14 1.531(16) 2_575
C16 C17 1.412(17) .
C17 C18 1.387(16) .
C18 C19 1.424(17) .
C18 Pt2 2.031(12) .
C21 C20A 1.51(2) .
C21 P1 1.837(13) .
C22 C25 1.52(2) .
C22 P1 1.853(12) .
C23 C102 1.45(2) .
C23 P1 1.861(13) .
C28 Cl1 1.747(14) .
C28 Cl3 1.773(16) .
C28 Cl2 1.779(16) .
C30 Cl5 1.745(15) .
C30 Cl4 1.772(14) .
C30 Cl6 1.786(16) .
C81 C82A 1.491(19) .
C81 P7 1.90(2) .
C84 C84A 1.468(18) .
C84 P7 1.76(2) .
C103 Cl8 1.740(15) .
C103 Cl8 1.740(15) 2_575
C103 Cl7 1.80(2) .
C203 C501 1.468(19) .
C501 P7 1.80(2) .
P1 Pt2 2.302(3) .
P3 Pt1 2.285(3) .
P7 Pt2 2.294(4) .
Br3 Pt1 2.547(2) .
Br4 Pt2 2.5323(13) .
Pt1 P3 2.285(3) 2_575
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.093 0.000 0.450 325.6 54.7
2 0.593 0.500 0.450 325.6 54.7
