Structural variations in metal complexes of a tertiary α-hydroxyoxime.
D'Alessio, Daniel; Lombardo, Daniel M.; Vaughan, Jamila G.; Skelton, Brian W.; Barnard, Keith R.; Ogden, Mark I.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7163–7168; doi:10.1039/c4dt03393k

data_7033383
_publ_section_title
;
 Structural variations in metal complexes of a tertiary \a-hydroxyoxime.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7163
_journal_page_last               7168
_journal_paper_doi               10.1039/c4dt03393k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C78 H96 Mn3 N6 O12,1.05(H2 O)'
_chemical_formula_sum            'C78 H92.15 Mn3 N6 O13.08'
_chemical_formula_weight         1487.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-16T10:39:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.6069(9)
_cell_length_b                   15.6069(9)
_cell_length_c                   29.9848(15)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5969
_cell_measurement_theta_min      3.7092
_cell_volume                     6325.1(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.022869579
_diffrn_orient_matrix_UB_12      0.0292346865
_diffrn_orient_matrix_UB_13      0.0024067316
_diffrn_orient_matrix_UB_21      0.0373570493
_diffrn_orient_matrix_UB_22      0.0311162714
_diffrn_orient_matrix_UB_23      0.0153428776
_diffrn_orient_matrix_UB_31      0.0290079981
_diffrn_orient_matrix_UB_32      0.0305713869
_diffrn_orient_matrix_UB_33      -0.0177962056
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.118
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            28986
_diffrn_reflns_theta_full        31.5
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
     CrysAlisPro, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
           model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2345
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                2154
_reflns_number_total             4887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03393k2.cif
_cod_data_source_block           modd82
_cod_depositor_comments
'Adding full bibliography for 7033377--7033384.cif.'
_cod_original_sg_symbol_Hall     '-r 3'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7033383