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_4350256
_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         'C30 H52 B2 Mn1 N6 O8'
_chemical_formula_sum            'C30 H52 B2 Mn N6 O8'
_chemical_formula_weight         701.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.2941(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8789(6)
_cell_length_b                   10.3613(4)
_cell_length_c                   20.9762(8)
_cell_measurement_reflns_used    29952
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3595.3(2)
_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_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9807
_diffrn_measured_fraction_theta_max 0.9807
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29952
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8419
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0996P)^2^+1.7837P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.169
_refine_ls_wR_factor_ref         0.190
_reflns_number_gt                5940
_reflns_number_total             8440
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic060216nsi20060209_111204.cif
_cod_data_source_block           PG75
_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_sg_symbol_H-M      'P 1 21/n 1                      '
_cod_original_formula_sum        'C30 H52 B2 Mn1 N6 O8'
_cod_database_code               4350256