Coordination-Induced Molecular Tweezing: Ruthenium Clusters Docked at Azuliporphyrinogens.
Białek, Michał J; Sprutta, Natasza; Latos-Grażyński, Lechosław; Inorganic chemistry 55 (2016) 12061–12073; doi:10.1021/acs.inorgchem.6b02228

data_4349275
_publ_section_title
;
 Coordination-Induced Molecular Tweezing: Ruthenium Clusters Docked at
 Azuliporphyrinogens.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12061
_journal_page_last               12073
_journal_paper_doi               10.1021/acs.inorgchem.6b02228
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C81.46 H48 Cl10.38 D3.46 O18 Ru8 S2'
_chemical_formula_weight         2562.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.716(2)
_cell_length_b                   21.785(4)
_cell_length_c                   32.824(6)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      68.1539
_cell_measurement_theta_min      2.0280
_cell_volume                     9093(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.2312
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37469
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.985
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_min         2.434
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.525
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       block
_exptl_crystal_F_000             4979
_exptl_crystal_size_max          0.2842
_exptl_crystal_size_mid          0.0422
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         15519
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                6904
_reflns_number_total             15519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02228_si_002.cif
_cod_data_source_block           Az2Ru4Ru4AA
_cod_database_code               4349275
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.114
_shelx_estimated_absorpt_t_max   0.600
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              30256
_shelx_hkl_checksum              9433