Reactions of a diborylstannylene with CO<sub>2</sub> and N<sub>2</sub>O: diboration of carbon dioxide by a main group bis(boryl) complex.
Protchenko, Andrey V.; Fuentes, M Ángeles; Hicks, Jamie; McManus, Caitilín; Tirfoin, Rémi; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9059–9067; doi:10.1039/d1dt01216a

data_7707234
_publ_section_title
;
 Reactions of a diborylstannylene with CO<sub>2</sub> and N<sub>2</sub>O:
 diboration of carbon dioxide by a main group bis(boryl) complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9059
_journal_page_last               9067
_journal_paper_doi               10.1039/d1dt01216a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C106 H144.00 B4 N8 O4'
_chemical_formula_sum            'C106 H144 B4 N8 O4'
_chemical_formula_weight         1637.60
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-11-04
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4748(3)
_cell_length_b                   20.5322(4)
_cell_length_c                   39.6202(9)
_cell_measurement_reflns_used    14515
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     10148.1(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_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      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20316
_diffrn_reflns_theta_full        75.037
_diffrn_reflns_theta_max         76.569
_diffrn_reflns_theta_min         3.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         20233
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.0004946
_refine_ls_shift/su_mean         0.0000304
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 7.36P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1889
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1889
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_gt                17328
_reflns_number_total             20316
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.51
_oxford_diffrn_Wilson_scale      0.62
_oxford_refine_ls_r_factor_ref   0.0811
_oxford_refine_ls_scale          1.452(6)
_oxford_reflns_number_all        20234
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '318APRT14 in P 21 21 21'
_iucr_refine_instructions_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   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 193,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 233,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 273,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 282,X'S) H   ( 281,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 343,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) H   ( 353,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 463,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 483,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 503,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) H   ( 623,X'S) 
RIDE C   (  63,X'S) H   ( 633,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 653,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) H   ( 663,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) H   ( 823,X'S) 
RIDE C   (  83,X'S) H   ( 832,X'S) H   ( 833,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 853,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 862,X'S) H   ( 861,X'S) H   ( 863,X'S) 
RIDE C   (  87,X'S) H   ( 873,X'S) H   ( 871,X'S) H   ( 872,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) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 953,X'S) H   ( 952,X'S) 
RIDE C   (  96,X'S) H   ( 962,X'S) H   ( 961,X'S) H   ( 963,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) H   (1023,X'S) 
RIDE C   ( 103,X'S) H   (1032,X'S) H   (1033,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1043,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1052,X'S) H   (1051,X'S) H   (1053,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) H   (1143,X'S) 
RIDE C   ( 115,X'S) H   (1153,X'S) H   (1151,X'S) H   (1152,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 121,X'S) H   (1212,X'S) H   (1211,X'S) H   (1213,X'S) 
RIDE C   ( 122,X'S) H   (1223,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) H   (1263,X'S) H   (1262,X'S) 
RIDE C   ( 127,X'S) H   (1272,X'S) H   (1271,X'S) H   (1273,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) H   (1333,X'S) 
RIDE C   ( 134,X'S) H   (1342,X'S) H   (1343,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1353,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1362,X'S) H   (1361,X'S) H   (1363,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
DELU 0.01  C(3)  O(6)  B(7) AND 
CONT  C(4)  O(5)  B(36) AND 
CONT  C(70)  O(68)  B(73) AND 
CONT  C(69)  O(67)  B(106) 
SIMU 0.001  C(3)  O(6)  B(7) AND 
CONT  C(4)  O(5)  B(36) AND 
CONT  C(70)  O(68)  B(73) AND 
CONT  C(69)  O(67)  B(106) 
SAME  C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
DELU 0.01 C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
SIMU 0.01 C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
END                                                                             
;
_cod_data_source_file            d1dt01216a2.cif
_cod_data_source_block           318APRT14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707232--7707239.cif.
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C106 H144.00 B4 N8 O4'
_cod_database_code               7707234