Side-on coordination of boryl and borylene complexes to cationic coinage metal fragments
Braunschweig, Holger; Radacki, Krzysztof; Shang, Rong; Chem. Sci. 6 (2015) 2989–; doi:10.1039/C5SC00211G

data_1518828
_publ_section_title
;
 Side-on coordination of boryl and borylene complexes to cationic coinage
 metal fragments
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              2989
_journal_paper_doi               10.1039/C5SC00211G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C22 H28 Ag B2 Mn2 O4, C24 H12 B Cl8'
_chemical_formula_sum            'C46 H40 Ag B3 Cl8 Mn2 O4'
_chemical_formula_weight         2381.12
_chemical_name_systematic        09'_staggered
_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   geom
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.909(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.444(9)
_cell_length_b                   33.901(13)
_cell_length_c                   17.285(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.53
_cell_volume                     9880(7)
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            176364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       plate
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.084
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1500
_refine_ls_number_reflns         20207
_refine_ls_number_restraints     1842
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+36.6015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16589
_reflns_number_total             20207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00211g2.cif
_cod_data_source_block           9'_staggered
_cod_depositor_comments
;
Adding full bibliography for 1518822--1518832.cif.

2019-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H80 Ag2 B6 Cl16 Mn4 O8'
_cod_original_formula_weight         2381.12
_cod_original_formula_units_Z            4
_cod_original_cell_volume        9881(7)
_cod_database_code               1518828
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2014/6
_shelx_res_checksum              99629