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_4349277
_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            'C87 H52 Cl9 D3 O18 Ru8 S'
_chemical_formula_weight         2551.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.930(4)
_cell_length_b                   22.426(5)
_cell_length_c                   28.007(8)
_cell_measurement_reflns_used    7981
_cell_measurement_temperature    79.9(5)
_cell_measurement_theta_max      25.4929
_cell_measurement_theta_min      2.7043
_cell_volume                     11072(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      79.9(5)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.1480
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38962
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.709
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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            brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         20460
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0973P)^2^+28.9018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12106
_reflns_number_total             20460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02228_si_002.cif
_cod_data_source_block           Az3Ru4Ru4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349277
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              83445
_shelx_hkl_checksum              65250
_shelx_fab_checksum              72660