Methimazolyl based diptych bicyclo-[3.3.0]-ruthenaboratranes.
Ma, Chenxi; Hill, Anthony F.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1976–1992; doi:10.1039/c8dt04813d

data_7048500
_publ_section_title
;
 Methimazolyl based diptych bicyclo-[3.3.0]-ruthenaboratranes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1976
_journal_page_last               1992
_journal_paper_doi               10.1039/c8dt04813d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C45 H87 B3 N12 O21 P6 Ru3 S6'
_chemical_formula_sum            'C45 H87 B3 N12 O21 P6 Ru3 S6'
_chemical_formula_weight         1846.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-02
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2018-11-26 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.1670(14)
_cell_angle_beta                 92.0931(12)
_cell_angle_gamma                93.9263(13)
_cell_formula_units_Z            2
_cell_length_a                   9.44390(10)
_cell_length_b                   15.2581(3)
_cell_length_c                   26.4419(4)
_cell_measurement_reflns_used    24924
_cell_measurement_temperature    150
_cell_measurement_theta_max      74
_cell_measurement_theta_min      4
_cell_volume                     3792.31(10)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54077
_diffrn_reflns_theta_full        71.592
_diffrn_reflns_theta_max         74.022
_diffrn_reflns_theta_min         3.439
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.137
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0496
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         15286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0020359
_refine_ls_shift/su_mean         0.0000473
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 7.89P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0975
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                13859
_reflns_number_total             15286
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.47
_oxford_diffrn_Wilson_scale      0.27
_oxford_refine_ls_r_factor_ref   0.0416
_oxford_refine_ls_scale          1.851(6)
_oxford_reflns_number_all        15286
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'xcalibur in C:\Users\Kathy\Docu At 10:35 on '
_cod_data_source_file            c8dt04813d2.cif
_cod_data_source_block           KMAc189a
_cod_depositor_comments
'Adding full bibliography for 7048492--7048500.cif.'
_cod_original_cell_volume        3792.32(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7048500