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_4349272
_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            'C88.5 H56 Cl7.5 D2.5 O14 Ru6'
_chemical_formula_weight         2220.66
_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                76.40(3)
_cell_angle_beta                 79.22(4)
_cell_angle_gamma                74.38(3)
_cell_formula_units_Z            4
_cell_length_a                   14.509(3)
_cell_length_b                   20.059(5)
_cell_length_c                   38.318(7)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.8303
_cell_measurement_theta_min      2.7582
_cell_volume                     10347(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.1577
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            66332
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.758
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.34a (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4372
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.229
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         36352
_refine_ls_number_restraints     1473
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2053
_refine_ls_R_factor_gt           0.1496
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+450.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3331
_refine_ls_wR_factor_ref         0.3664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21411
_reflns_number_total             36352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02228_si_002.cif
_cod_data_source_block           Az4Ru2Ru4
_cod_depositor_comments
;

2020-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C177 H112 Cl15 D5 O28 Ru12'
_cod_original_formula_weight         4441.32
_cod_original_formula_units_Z            2
_cod_original_cell_volume        10347(5)
_cod_database_code               4349272
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98208
_shelx_hkl_checksum              44357
_shelx_fab_checksum              29459