Coordinative trapping of the boron β-diketiminato system [B(NMesCMe)2CH] via metal-templated synthesis
Firinci, Erkan; Bates, Joshua I.; Riddlestone, Ian M.; Phillips, Nicholas; Aldridge, Simon; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 1509–1511; doi:10.1039/c3cc38073d

data_7112334
_publ_section_title
;
 Coordinative trapping of the boron \b-diketiminato system
 [B(NMesCMe)2CH] via metal-templated synthesis
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1509
_journal_page_last               1511
_journal_paper_doi               10.1039/c3cc38073d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C35 H44 B Cl Fe N2 O2'
_chemical_formula_sum            'C35 H44 B Cl Fe N2 O2'
_chemical_formula_weight         626.86
_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             12-06-21
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 95.8847(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9947(2)
_cell_length_b                   16.4994(2)
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_cell_measurement_temperature    150
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_cell_volume                     3391.17(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         5.103
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_exptl_absorpt_coefficient_mu    0.555
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_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
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_refine_diff_density_max         0.63
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9605
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0005752
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_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:
7.97 11.1 5.34 1.46
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1314
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5137
_reflns_number_total             7705
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.52
_oxford_diffrn_Wilson_scale      21.13
_oxford_refine_ls_r_factor_ref   0.0859
_oxford_refine_ls_scale          0.20348(12)
_oxford_reflns_number_all        7705
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 062efnp12
_cod_duplicate_entry             7108847
_cod_data_source_file            c3cc38073d.txt
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7112334
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S
RIDE C ( 11,X'S) H ( 111,X'S) H ( 113,X'S) H ( 112,X'S)
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RIDE C ( 13,X'S) H ( 133,X'S) H ( 131,X'S) H ( 132,X'S)
RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S)
RIDE C ( 15,X'S) H ( 153,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 25,X'S) H ( 251,X'S) H ( 253,X'S) H ( 252,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 31,X'S) H ( 312,X'S) H ( 313,X'S) H ( 311,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 ( 332,X'S) H ( 331,X'S) H ( 333,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 363,X'S) H ( 362,X'S)
RIDE C ( 37,X'S) H ( 371,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S)
RIDE C ( 40,X'S) H ( 401,X'S)
RIDE C ( 42,X'S) H ( 422,X'S) H ( 421,X'S) H ( 423,X'S)
END
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_iucr_refine_instruction_details_restraints
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NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;