Mechanism-based design of labile precursors for chromium(I) chemistry
Eser S. Akturk; Glenn P. A. Yap; Klaus H. Theopold; Chem.Commun. 51 (2015) 15402–; doi:10.1039/C5cc05993C

data_7117922
_publ_section_title
;
 Mechanism-based design of labile precursors for chromium(I) chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              15402
_journal_paper_doi               10.1039/C5cc05993C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C55 H90 B2 Cr2 N12 O4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C57 H95 B2 Cr2 N12 O4.5'
_chemical_formula_weight         1146.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   other
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                71.013(3)
_cell_angle_beta                 74.824(3)
_cell_angle_gamma                73.010(3)
_cell_formula_units_Z            2
_cell_length_a                   12.973(2)
_cell_length_b                   14.797(3)
_cell_length_c                   18.908(3)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.48
_cell_volume                     3226.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44497
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         15995
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+1.0142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12284
_reflns_number_total             15995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc05993c2.cif
_cod_data_source_block           kla0147
_cod_original_cell_volume        3226.2(10)
_cod_original_formula_sum        'C57 H95 B2 Cr2 N12 O4.50'
_cod_database_code               7117922
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              76656