Di-μ-chloro-bis[(tetrahydrofuran-κ<i>O</i>)(η^5^-1,2,4-tri-<i>tert</i>-butylcyclopentadienyl)manganese(II)] pentane solvate
Jamin L. Krinsky; Matthew N. Stavis; Marc D. Walter; Acta Crystallographica Section E 59 (2003) m497–m499; doi:10.1107/S1600536803012807

data_2202628
_publ_section_title
;Di-\m-chloro-bis[(tetrahydrofuran-\k<i>O</i>)(\h^5^-1,2,4-tri-<i>tert</i>-butylcyclopentadienyl)manganese(II)]
 pentane solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m497
_journal_page_last               m499
_journal_paper_doi               10.1107/S1600536803012807
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Mn2 Cl2 (C17 H29)2 (C4 H8 O)2], C5 H12'
_chemical_formula_moiety         'C42 H74 Cl2 Mn2 O2, C5 H12'
_chemical_formula_sum            'C47 H86 Cl2 Mn2 O2'
_chemical_formula_weight         863.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.5630(10)
_cell_angle_beta                 70.3360(10)
_cell_angle_gamma                86.9950(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6696(8)
_cell_length_b                   10.6803(8)
_cell_length_c                   12.4140(10)
_cell_measurement_reflns_used    3267
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.65
_cell_volume                     1206.57(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Siemens, 1995-1999)'
_computing_data_reduction        SAINT
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150.2
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6241
_diffrn_reflns_theta_full        49.45
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.663
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0574
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                2734
_reflns_number_total             3864
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fl6039.cif
_cod_data_source_block           I
_cod_original_cell_volume        1206.50(10)
_cod_database_code               2202628