Octametallic 4f-phosphonate horseshoes.
Zangana, Karzan H.; Pineda, Eufemio Moreno; Schnack, Jürgen; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14045–14048; doi:10.1039/c3dt52086b

data_7021984
_publ_section_title
;
 Octametallic 4f-phosphonate horseshoes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14045
_journal_page_last               14048
_journal_paper_doi               10.1039/c3dt52086b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C88 H175 Gd8 O47 P6, 2(C3 H10 N)'
_chemical_formula_sum            'C94 H195 Gd8 N2 O47 P6'
_chemical_formula_weight         3549.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-08-14
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_audit_update_record
;
2013-08-14 # Formatted by publCIF
;
_cell_angle_alpha                76.758(2)
_cell_angle_beta                 74.883(2)
_cell_angle_gamma                82.741(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0956(4)
_cell_length_b                   24.0968(7)
_cell_length_c                   26.5567(8)
_cell_measurement_reflns_used    14237
_cell_measurement_temperature    150.01(16)
_cell_measurement_theta_max      28.3840
_cell_measurement_theta_min      3.4170
_cell_volume                     8455.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      150.01(16)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9849
_diffrn_measured_fraction_theta_max 0.8207
_diffrn_measurement_details
;
  1 omega  -94.00   12.00   1.0000    6.1700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000   30.0000 106

  2 omega  -94.00   12.00   1.0000    6.1700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000  150.0000 106

  3 omega  -94.00   12.00   1.0000    6.1700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000  -90.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0067127000
_diffrn_orient_matrix_UB_12      0.0105063000
_diffrn_orient_matrix_UB_13      0.0216034000
_diffrn_orient_matrix_UB_21      0.0339319000
_diffrn_orient_matrix_UB_22      -0.0236374000
_diffrn_orient_matrix_UB_23      0.0053781000
_diffrn_orient_matrix_UB_31      0.0391695000
_diffrn_orient_matrix_UB_32      0.0158092000
_diffrn_orient_matrix_UB_33      -0.0174154000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47337
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.065
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       plate
_exptl_crystal_F_000             3502
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.990
_refine_diff_density_min         -2.928
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         34034
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+4.3989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22698
_reflns_number_total             34034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52086b.txt
_cod_data_source_block           Gd8P6
_cod_database_code               7021984