Dialkylboron guanidinates: syntheses, structures and carbodiimide de-insertion reactions.
Antiñolo, Antonio; Carrillo-Hermosilla, Fernando; Fernández-Galán, Rafael; Montero-Rama, María Pilar; Ramos, Alberto; Villaseñor, Elena; Rojas, Rene S.; Rodríguez-Diéguez, Antonio; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15350–; doi:10.1039/c6dt02913b

data_7040404
_publ_section_title
;
 Dialkylboron guanidinates: syntheses, structures and carbodiimide
 de-insertion reactions.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15350
_journal_paper_doi               10.1039/c6dt02913b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C41 H71 B2 N3'
_chemical_formula_weight         627.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-13 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_cell_volume                     3847.9(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1462
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72347
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1392
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_refine_ls_number_reflns         9953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+2.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5538
_reflns_number_total             9953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02913b2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040401--7040404.cif.
;
_cod_database_code               7040404
_shelxl_version_number           2014-3
_shelx_res_checksum              27659