μ-Oxido-bis{chlorido[tris(2-pyridylmethyl)amine]chromium(III)} bis(hexafluoridophosphate)
Sheng Li; Shou-Bin Wang; Fu-Li Zhang; Kun Tang; Acta Crystallographica Section E 64 (2008) m2–m2; doi:10.1107/S1600536807061296

data_2216905
_publ_section_title
;
 \m-Oxido-bis{chlorido[tris(2-pyridylmethyl)amine]chromium(III)}
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           BI2257
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2
_journal_page_last               m2
_journal_paper_doi               10.1107/S1600536807061296
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr2 Cl2 O (C18 H18 N4)2] (P F6)2'
_chemical_formula_moiety         'C36 H36 Cl2 Cr2 N8 O 2+, 2(F6 P1 -)'
_chemical_formula_sum            'C36 H36 Cl2 Cr2 F12 N8 O P2'
_chemical_formula_weight         1061.57
_chemical_name_systematic
;
\m-Oxido-bis{chlorido[tris(2-pyridylmethyl)amine]chromium(III)}
dihexafluoridophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                115.50(3)
_cell_angle_beta                 107.45(3)
_cell_angle_gamma                91.50(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6107(17)
_cell_length_b                   11.302(2)
_cell_length_c                   12.798(3)
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      3.01
_cell_volume                     1054.8(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8686
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.326
_refine_ls_extinction_coef       0.042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3594
_reflns_number_total             3877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2257.cif
_cod_data_source_block           I
_cod_original_cell_volume        1054.8(4)
_cod_database_code               2216905
_cod_database_fobs_code          2216905