[1,2-Diphenyl-<i>N</i>,<i>N</i>'-bis(salicylidene)-(<i>RR</i>,<i>SS</i>)-1,2-ethanediyldiaminato]nitridomanganese(V)
Iwamoto, Hirofumi; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 56 (2000) e187–e187; doi:10.1107/S0108270100004492

data_2010939
_publ_section_title
'[1,2-Diphenyl-<i>N</i>,<i>N</i>'-bis(salicylidene)-(<i>RR</i>,<i>SS</i>)-1,2-ethanediyldiaminato]nitridomanganese(V)'
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e187
_journal_page_last               e187
_journal_paper_doi               10.1107/S0108270100004492
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn N (C28 H22 N2 O2)]'
_chemical_formula_moiety         'C28 H22 Mn N3 O2'
_chemical_formula_sum            'C28 H22 Mn N3 O2'
_chemical_formula_weight         487.44
_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                110.83(2)
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                85.32(3)
_cell_formula_units_Z            2
_cell_length_a                   10.124(4)
_cell_length_b                   12.672(3)
_cell_length_c                   9.632(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1146.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .007
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5556
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .607
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .824
_exptl_absorpt_correction_type   '\y -scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .46
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4696
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0441P)^2^+0.5302P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .090
_reflns_number_gt                4696
_reflns_number_total             5258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0256.cif
_cod_data_source_block           I
_cod_database_code               2010939