An unsupported metal hydroxide for the design of molecular mu-oxo bridged heterobimetallic complexes
A. J. Falzone; J. Nguyen; W. W. Weare; R. D. Sommer; P. D. Boyleb; Chem.Commun. 50 (2014) 2139–; doi:10.1039/c3cc49066a

data_7111987
_publ_section_title
;
 An unsupported metal hydroxide for the design of molecular mu-oxo bridged
 heterobimetallic complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2139
_journal_paper_doi               10.1039/c3cc49066a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C93 H50 B2 Cr F48 N5 O'
_chemical_formula_weight         2239.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.620(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.817(5)
_cell_length_b                   16.704(4)
_cell_length_c                   28.732(7)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      2.44
_cell_volume                     9510(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            205349
_diffrn_reflns_theta_full        35.10
_diffrn_reflns_theta_max         35.10
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
Acta Cryst. (1990), A46, 194 as the 'BYPASS procedure' P. v.d. Sluis & A.L. Spek
;
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         21029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+9.6993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                15693
_reflns_number_total             21029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49066a.txt
_cod_data_source_block           x12031
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7111987