Homo- and Heteropolynuclear Clusters of Phosphine Triphenolates.
Liang, Lan-Chang; Chou, Kuan-Wei; Su, Wei-Jia; Chen, Han-Sheng; Hsu, Yu-Lin; Inorganic chemistry 54 (2015) 11526–11534; doi:10.1021/acs.inorgchem.5b02208

data_4346837
_publ_section_title
;
 Homo- and Heteropolynuclear Clusters of Phosphine Triphenolates.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11526
_journal_page_last               11534
_journal_paper_doi               10.1021/acs.inorgchem.5b02208
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C96 H144 Li4 Mn O9 P2'
_chemical_formula_sum            'C96 H144 Li4 Mn O9 P2'
_chemical_formula_weight         1586.75
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.8970(10)
_cell_angle_beta                 89.9360(10)
_cell_angle_gamma                69.778(4)
_cell_formula_units_Z            2
_cell_length_a                   14.8600(8)
_cell_length_b                   17.7890(8)
_cell_length_c                   21.4750(13)
_cell_measurement_reflns_used    146335
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     5322.9(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2266
_diffrn_reflns_av_sigmaI/netI    0.3336
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60718
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.0026
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         18124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2922
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3267
_refine_ls_wR_factor_ref         0.3900
_reflns_number_gt                6023
_reflns_number_total             18124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02208_si_002.cif
_cod_data_source_block           7805
_cod_database_code               4346837