(<i>SP</i>-4-1)-Bis{aqua[(1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-bis(salicylidene)cyclohexane-1,2-diamine-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III)}-di-μ-cyano-κ^4^<i>N</i>:<i>C</i>-[dicyanonickel(II)]
Akitsu, Takashiro; Takeuchi, Yuiri; Einaga, Yasuaki; Acta Crystallographica Section E 61 (2005) m502–m505; doi:10.1107/S160053680500379X

data_2205324
_publ_section_title
(<i>SP</i>-4-1)-Bis{aqua[(1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-bis(salicylidene)cyclohexane-1,2-diamine-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III)}-di-\m-cyano-\k^4^<i>N</i>:<i>C</i>-[dicyanonickel(II)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m502
_journal_page_last               m505
_journal_paper_doi               10.1107/S160053680500379X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn2 Ni (C20 H20 N2 O2)2 (C N)4 (H2 O)2]'
_chemical_formula_moiety         'C44 H44 Mn2 N8 Ni O6'
_chemical_formula_sum            'C44 H44 Mn2 N8 Ni O6'
_chemical_formula_weight         949.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.79(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.260(2)
_cell_length_b                   13.872(2)
_cell_length_c                   15.182(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      10.4
_cell_volume                     4888.0(13)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12714
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        6.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1960.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.489
_refine_diff_density_min         -0.712
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pair'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         8645
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.2P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2896
_reflns_number_gt                8645
_reflns_number_total             11688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6463.cif
_cod_data_source_block           I
_cod_original_cell_volume        4888(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205324