Structural?magnetic correlations on the first dinuclear spin crossover d4 system
Andrés E. Goeta; Judith A. K. Howard; Andrew K. Hughes; Dermot O'Hare; Royston C. B. Copley; Journal of Materials Chemistry 17 (2007) 485–; doi:10.1039/b612121g

data_7202488
_publ_section_title
;
 Structural?magnetic correlations on the first dinuclear spin crossover
 d4 system
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              485
_journal_paper_doi               10.1039/b612121g
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C20 H30 Cr2 F6 P5 Sb'
_chemical_formula_weight         765.04
_chemical_name_systematic
;
\m~2~-\h^5^,\h^5^-cyclopentaphosphole)-bis
((\h^5^-pentamethyl-cyclopentadienyl)-chromium)
hexafluoroantimonate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   21.4468(5)
_cell_length_b                   29.5529(7)
_cell_length_c                   36.0359(9)
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.21
_cell_volume                     22840.1(9)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2003)'
_computing_data_collection       'SMART V5.625 (Bruker, 2003)'
_computing_data_reduction        'SAINT V6.28A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL V6.12(Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX CCD Diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bede Microsource X-ray Generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            43284
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP in SHELXTL'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+43.1372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                6459
_reflns_number_total             8445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612121g.txt
_cod_data_source_block           250k
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7202488