Novel biscapped and monocapped tris(dioxime) Mn(II) complexes: x-ray crystal structure of the first cationic tris(dioxime) Mn(II) complex [Mn(CDOH)3BPh]OH (CDOH2= 1,2-cyclohexanedione dioxime).
Hsieh, Wen-Yuan; Liu, Shuang; Inorganic chemistry 45 (2006) 5034–5043; doi:10.1021/ic060216n

data_4350257
_publ_section_title
;
 Novel biscapped and monocapped tris(dioxime) Mn(II) complexes: x-ray
 crystal structure of the first cationic tris(dioxime) Mn(II) complex
 [Mn(CDOH)3BPh]OH (CDOH2= 1,2-cyclohexanedione dioxime).
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5034
_journal_page_last               5043
_journal_paper_doi               10.1021/ic060216n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H32 B1 Mn1 N6 O6,C1 H1 Cl3,H1 O1'
_chemical_formula_sum            'C25 H34 B Cl3 Mn N6 O7'
_chemical_formula_weight         702.69
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6712(5)
_cell_length_b                   18.2899(4)
_cell_length_c                   26.8276(9)
_cell_measurement_reflns_used    24681
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     6217.4(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24681
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       plate
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0627P)^2^+6.6899P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                4310
_reflns_number_total             5451
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic060216nsi20060209_121100.cif
_cod_data_source_block           MNPG15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc ' was changed to
'calc' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C25 H34 B1 Cl3 Mn1 N6 O7'
_cod_database_code               4350257