Complexed bridging ligand, [M(bpca)2] (M = Mn(II) or Fe(II); Hbpca = bis(2-pyridylcarbonyl)amine), as a building block for linear trinuclear complexes
Kajiwara, Takashi; Ito, Tasuku; Journal of the Chemical Society, Dalton Transactions  (1998) 3351–; doi:10.1039/a806618c

data_7027083
_publ_contact_author
;
    Tasuku Ito,
 Department of Chemistry
Graduate School of Science
Aoba-ku, Sendai 980-8578, Japan
;
_publ_section_title
;
 Complexed bridging ligand, [M(bpca)2] (M&#x2005;=&#x2005;Mn(II) or
 Fe(II); Hbpca&#x2005;=&#x2005;bis(2-pyridylcarbonyl)amine), as a building
 block for linear trinuclear complexes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3351
_journal_paper_doi               10.1039/a806618c
_journal_year                    1998
_chemical_formula_moiety         'C44 H18 F24 N6 Mn3 O12 '
_chemical_formula_sum            'C44 H18 F24 Mn3 N6 O12'
_chemical_formula_weight         1443.43
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             'Wed Jan 13 14:03:47 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.142(9)
_cell_length_b                   20.552(3)
_cell_length_c                   16.233(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.0
_cell_volume                     5719(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00714
_diffrn_orient_matrix_UB_12      -0.04218
_diffrn_orient_matrix_UB_13      -0.02980
_diffrn_orient_matrix_UB_21      0.01174
_diffrn_orient_matrix_UB_22      -0.02214
_diffrn_orient_matrix_UB_23      0.05341
_diffrn_orient_matrix_UB_31      -0.05670
_diffrn_orient_matrix_UB_32      -0.00990
_diffrn_orient_matrix_UB_33      0.00735
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7000
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -0.33
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2844.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0002
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.7330
_refine_ls_shift/su_mean         0.0690
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                3953
_reflns_number_total             6605
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            806618Csup1.cif
_cod_data_source_block           Mn(bpca)2(Mn(hfac)2)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        5718(3)
_cod_original_sg_symbol_H-M      'P n a 21     '
_cod_original_formula_sum        'C44 H18 F24 N6 Mn3 O12 '
_cod_database_code               7027083