Hydrocarbon-Soluble Nanocatalysts with No Bulk Phase: Coplanar, Two-Coordinate Arrays of the Base Metals
Jeffrey Camacho-Bunquin; Michael J. Ferguson; Jeffrey M. Stryker; Journal of the American Chemical Society 135 (2013) 5537–5540; doi:10.1021/ja401579x

data_4119588
_publ_section_title
;
 Hydrocarbon-Soluble Nanocatalysts with No Bulk Phase: Coplanar,
 Two-Coordinate Arrays of the Base Metals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5537
_journal_page_last               5540
_journal_paper_doi               10.1021/ja401579x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C48 H108 Co3.34 N4 Na0.66 P4, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H124 Co3.34 N4 Na0.66 O2 P4'
_chemical_formula_weight         1221.56
_chemical_name_systematic
; 
 ? 
;
_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                 114.2440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.424(2)
_cell_length_b                   12.8863(11)
_cell_length_c                   23.816(2)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.24
_cell_volume                     6554.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6782
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.8206
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2646
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0772P)^2^+6.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                5215
_reflns_number_total             6931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja401579x_si_002.cif
_cod_data_source_block           jms11a3
_cod_database_code               4119588