Sorting of Molecular Building Blocks from Solution to Surface.
Keisar, Hodaya; de Ruiter, Graham; Velders, Aldrik H.; Milko, Petr; Gulino, Antonino; Evmenenko, Guennadi; Shimon, Linda J. W.; Diskin-Posner, Yael; Lahav, Michal; van der Boom, Milko E.; Journal of the American Chemical Society 140 (2018) 8162–8171; doi:10.1021/jacs.8b02968

data_4132326
_publ_section_title
;
 Sorting of Molecular Building Blocks from Solution to Surface.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8162
_journal_page_last               8171
_journal_paper_doi               10.1021/jacs.8b02968
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C54 H45 N9 Ru, 2(F6 P)'
_chemical_formula_sum            'C54 H45 F12 N9 P2 Ru'
_chemical_formula_weight         1211.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.6996(19)
_cell_angle_beta                 77.0624(15)
_cell_angle_gamma                79.2781(15)
_cell_formula_units_Z            4
_cell_length_a                   15.2905(2)
_cell_length_b                   21.2936(4)
_cell_length_c                   21.9394(5)
_cell_measurement_reflns_used    28256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.6570
_cell_measurement_theta_min      4.3120
_cell_volume                     6623.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98357
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         5.647
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.242
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         23322
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1651P)^2^+4.0842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16141
_reflns_number_total             23322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02968_si_002.cif
_cod_data_source_block           complex_4
_cod_database_code               4132326
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.864
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              85877
_shelx_hkl_checksum              58923
_shelx_fab_checksum              45050