Alkane oxidation by a carboxylate-bridged dimanganese(III) complex
Blay, Gonzalo; Fernandez, Isabel; Gimenez, Tomas; Lloret, F.; Munoz, M. C.; Pardo, Emilio; Pedro, Jose R.; Ruiz, Rafael; Chemical Communications 20 (2001) 2102–2103; doi:10.1039/B105132F

data_7123811
_publ_section_title
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 Alkane oxidation by a carboxylate-bridged dimanganese(III) complex
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_journal_name_full               'Chemical Communications'
_journal_page_first              2102
_journal_page_last               2103
_journal_paper_doi               10.1039/B105132F
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C70 H63 Mn2 N5 O18 P2'
_chemical_formula_weight         1434.08
_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
_cell_angle_alpha                73.04(3)
_cell_angle_beta                 79.94(3)
_cell_angle_gamma                80.84(3)
_cell_formula_units_Z            2
_cell_length_a                   13.099(3)
_cell_length_b                   15.446(3)
_cell_length_c                   17.687(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     3348.0(14)
_computing_molecular_graphics    ZORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf CAD-4'
_diffrn_measurement_method       '? - 2?'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11665
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   scan
_exptl_crystal_colour            red-brick
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0016(9)
_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   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+15.0032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.3134
_reflns_number_gt                7556
_reflns_number_total             11665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Chem-Comm-2001-20-2102.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_weight         717.04
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3348.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35 H31.50 Mn N2.50 O9 P'
_cod_database_code               7123811