Photophysics of Threaded sp-Carbon Chains: The Polyyne is a Sink for Singlet and Triplet Excitation.
Movsisyan, Levon D.; Peeks, Martin D.; Greetham, Gregory M.; Towrie, Michael; Thompson, Amber L.; Parker, Anthony W.; Anderson, Harry L.; Journal of the American Chemical Society  (2014) 141218154756006–; doi:10.1021/ja510663z

data_4123134
_publ_section_title
;
 Photophysics of Threaded sp-Carbon Chains: The Polyyne is a Sink for
 Singlet and Triplet Excitation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141218154756006
_journal_paper_doi               10.1021/ja510663z
_journal_year                    2014
_chemical_formula_moiety         'C98 H126, C45 H42 Cl N2 O7 Re'
_chemical_formula_sum            'C143 H168 Cl N2 O7 Re'
_chemical_formula_weight         2248.58
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             14-06-23
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 106.7428(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3893(2)
_cell_length_b                   13.8656(1)
_cell_length_c                   39.2076(3)
_cell_measurement_reflns_used    79601
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     13738.03(19)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            295913
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         32.062
_diffrn_reflns_theta_min         1.545
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.005
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         2.46
_refine_diff_density_min         -2.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         39970
_refine_ls_number_restraints     787
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0019245
_refine_ls_shift/su_mean         0.0000329
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.224E+04 0.344E+04 0.205E+04 910. 274. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1309
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1309
_reflns_limit_h_max              38
_reflns_limit_h_min              -40
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              57
_reflns_limit_l_min              0
_reflns_number_gt                33214
_reflns_number_total             48329
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      0.34
_oxford_refine_ls_r_factor_ref   0.0791
_oxford_refine_ls_scale          1.883(4)
_oxford_reflns_number_all        39970
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title DIA0164
_cod_data_source_file            ja510663z_si_002.cif
_cod_data_source_block           H-M-Re
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary'
value 'Other' changed to 'other' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C143 H168 Cl1 N2 O7 Re1'
_cod_database_code               4123134
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 283,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 293,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 303,X'S) H   ( 302,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 323,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 333,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 343,X'S) H   ( 342,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 483,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 493,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 503,X'S) H   ( 502,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 523,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 533,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 543,X'S) H   ( 542,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 683,X'S) H   ( 682,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) H   ( 693,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) H   ( 723,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) H   ( 733,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) H   ( 743,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) H   ( 883,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) H   ( 922,X'S) H   ( 923,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) H   ( 933,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) H   ( 943,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) H   (1083,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) H   (1092,X'S) H   (1093,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) H   (1102,X'S) H   (1103,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) H   (1122,X'S) H   (1123,X'S) 
RIDE C   ( 113,X'S) H   (1132,X'S) H   (1131,X'S) H   (1133,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) H   (1143,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 128,X'S) H   (1282,X'S) H   (1281,X'S) H   (1283,X'S) 
RIDE C   ( 129,X'S) H   (1292,X'S) H   (1291,X'S) H   (1293,X'S) 
RIDE C   ( 130,X'S) H   (1302,X'S) H   (1301,X'S) H   (1303,X'S) 
RIDE C   ( 132,X'S) H   (1322,X'S) H   (1321,X'S) H   (1323,X'S) 
RIDE C   ( 133,X'S) H   (1332,X'S) H   (1331,X'S) H   (1333,X'S) 
RIDE C   ( 134,X'S) H   (1342,X'S) H   (1341,X'S) H   (1343,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) 
RIDE C   ( 156,X'S) H   (1561,X'S) 
RIDE C   ( 157,X'S) H   (1571,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) 
RIDE C   ( 162,X'S) H   (1621,X'S) H   (1622,X'S) 
RIDE C   ( 163,X'S) H   (1632,X'S) H   (1631,X'S) 
RIDE C   ( 164,X'S) H   (1641,X'S) H   (1642,X'S) 
RIDE C   ( 165,X'S) H   (1651,X'S) H   (1652,X'S) 
RIDE C   ( 166,X'S) H   (1662,X'S) H   (1661,X'S) 
RIDE C   ( 167,X'S) H   (1671,X'S) H   (1672,X'S) 
RIDE C   ( 170,X'S) H   (1701,X'S) 
RIDE C   ( 171,X'S) H   (1711,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) 
RIDE C   ( 174,X'S) H   (1741,X'S) 
RIDE C   ( 176,X'S) H   (1761,X'S) H   (1762,X'S) 
RIDE C   ( 177,X'S) H   (1772,X'S) H   (1771,X'S) 
RIDE C   ( 178,X'S) H   (1781,X'S) H   (1782,X'S) 
RIDE C   ( 179,X'S) H   (1791,X'S) H   (1792,X'S) 
RIDE C   ( 180,X'S) H   (1802,X'S) H   (1801,X'S) 
RIDE C   ( 181,X'S) H   (1811,X'S) H   (1812,X'S) 
RIDE C   ( 183,X'S) H   (1831,X'S) 
RIDE C   ( 185,X'S) H   (1851,X'S) 
RIDE C   ( 186,X'S) H   (1861,X'S) 
RIDE C   ( 187,X'S) H   (1871,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2323,X'S) H   (2322,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) H   (2333,X'S) H   (2332,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) H   (2343,X'S) H   (2342,X'S) 
RIDE C   ( 272,X'S) H   (2721,X'S) H   (2723,X'S) H   (2722,X'S) 
RIDE C   ( 273,X'S) H   (2731,X'S) H   (2733,X'S) H   (2732,X'S) 
RIDE C   ( 274,X'S) H   (2741,X'S) H   (2743,X'S) H   (2742,X'S) 
RIDE C   ( 276,X'S) H   (2761,X'S) H   (2762,X'S) 
RIDE C   ( 277,X'S) H   (2771,X'S) H   (2772,X'S) 
RIDE C   ( 278,X'S) H   (2781,X'S) H   (2782,X'S) 
RIDE C   ( 279,X'S) H   (2791,X'S) H   (2792,X'S) 
RIDE C   ( 280,X'S) H   (2801,X'S) H   (2802,X'S) 
RIDE C   ( 281,X'S) H   (2811,X'S) H   (2812,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
SAME  C(65)  C(71)  C(72)  C(73)  C(74)  AND 
CONT  C(65)  C(71)  C(73)  C(74)  C(72)  AND 
CONT  C(65)  C(71)  C(74)  C(72)  C(73)  AND 
CONT  C(125)  C(131)  C(132)  C(133)  C(134)  AND 
CONT  C(125)  C(131)  C(133)  C(134)  C(132)  AND 
CONT  C(125)  C(131)  C(134)  C(132)  C(133)  AND 
CONT  C(65)   C(71)   C(272)  C(273)  C(274)  AND 
CONT  C(65)   C(71)   C(273)  C(274)  C(272)  AND 
CONT  C(65)   C(71)   C(274)  C(272)  C(273)  AND 
CONT  C(125)  C(131)  C(232)  C(233)  C(234)  AND 
CONT  C(125)  C(131)  C(233)  C(234)  C(232)  AND 
CONT  C(125)  C(131)  C(234)  C(232)  C(233) 
SIMU  0.01   C(65)  C(71)  C(72)  C(73)  C(74)  AND 
CONT  C(65)  C(71)  C(73)  C(74)  C(72)  AND 
CONT  C(65)  C(71)  C(74)  C(72)  C(73)  AND 
CONT  C(125)  C(131)  C(132)  C(133)  C(134)  AND 
CONT  C(125)  C(131)  C(133)  C(134)  C(132)  AND 
CONT  C(125)  C(131)  C(134)  C(132)  C(133)  AND 
CONT  C(65)   C(71)   C(272)  C(273)  C(274)  AND 
CONT  C(65)   C(71)   C(273)  C(274)  C(272)  AND 
CONT  C(65)   C(71)   C(274)  C(272)  C(273)  AND 
CONT  C(125)  C(131)  C(232)  C(233)  C(234)  AND 
CONT  C(125)  C(131)  C(233)  C(234)  C(232)  AND 
CONT  C(125)  C(131)  C(234)  C(232)  C(233) 
DELU  0.01   C(65)  C(71)  C(72)  C(73)  C(74)  AND 
CONT  C(65)  C(71)  C(73)  C(74)  C(72)  AND 
CONT  C(65)  C(71)  C(74)  C(72)  C(73)  AND 
CONT  C(125)  C(131)  C(132)  C(133)  C(134)  AND 
CONT  C(125)  C(131)  C(133)  C(134)  C(132)  AND 
CONT  C(125)  C(131)  C(134)  C(132)  C(133)  AND 
CONT  C(65)   C(71)   C(272)  C(273)  C(274)  AND 
CONT  C(65)   C(71)   C(273)  C(274)  C(272)  AND 
CONT  C(65)   C(71)   C(274)  C(272)  C(273)  AND 
CONT  C(125)  C(131)  C(232)  C(233)  C(234)  AND 
CONT  C(125)  C(131)  C(233)  C(234)  C(232)  AND 
CONT  C(125)  C(131)  C(234)  C(232)  C(233) 
SAME C(172) O(175) C(176) C(177) C(178) C(179) C(180) C(181) O(182) C(188) AND 
CONT C(188) O(182) C(181) C(180) C(179) C(178) C(177) C(176) O(175) C(172) AND 
CONT C(172) O(175) C(276) C(277) C(278) C(279) C(280) C(281) O(182) C(188) AND 
CONT C(188) O(182) C(281) C(280) C(279) C(278) C(277) C(276) O(175) C(172) 
SIMU 0.01 
CONT C(172) O(175) C(176) C(177) C(178) C(179) C(180) C(181) O(182) C(188) AND 
CONT C(188) O(182) C(181) C(180) C(179) C(178) C(177) C(176) O(175) C(172) AND 
CONT C(172) O(175) C(276) C(277) C(278) C(279) C(280) C(281) O(182) C(188) AND 
CONT C(188) O(182) C(281) C(280) C(279) C(278) C(277) C(276) O(175) C(172) 
DELU 0.01 
CONT C(172) O(175) C(176) C(177) C(178) C(179) C(180) C(181) O(182) C(188) AND 
CONT C(188) O(182) C(181) C(180) C(179) C(178) C(177) C(176) O(175) C(172) AND 
CONT C(172) O(175) C(276) C(277) C(278) C(279) C(280) C(281) O(182) C(188) AND 
CONT C(188) O(182) C(281) C(280) C(279) C(278) C(277) C(276) O(175) C(172) 
DIST 1.54,0.01 = 
CONT C(176) TO C(177) C(177) TO C(178) 
CONT C(178) TO C(179) C(179) TO C(180) C(180) TO C(181) 
CONT C(276) TO C(277) C(277) TO C(278) 
CONT C(278) TO C(279) C(279) TO C(280) C(280) TO C(281) 
CONT C(166) TO C(167) 
END                                                                             
;