Poly[bis(μ~2~-4,4'-bipyridyl-κ^2^<i>N</i>:<i>N</i>')bis(4,4'-bipyridyl-κ<i>N</i>)tris(μ~2~-oxalato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>''<i>O</i>''')trimanganese(II)]<i></i>
Zhu, Li-Hong; Zeng, Ming-Hua; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m916–m918; doi:10.1107/S1600536805011499

data_2205651
_publ_section_title
Poly[bis(\m~2~-4,4'-bipyridyl-\k^2^<i>N</i>:<i>N</i>')bis(4,4'-bipyridyl-\k<i>N</i>)tris(\m~2~-oxalato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>''<i>O</i>''')trimanganese(II)]<i></i>
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m916
_journal_page_last               m918
_journal_paper_doi               10.1107/S1600536805011499
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn3 (C2 O4)3 (C10 H8 N2)4]'
_chemical_formula_moiety         'C46 H32 Mn3 N8 O12'
_chemical_formula_sum            'C46 H32 Mn3 N8 O12'
_chemical_formula_weight         1053.62
_chemical_name_systematic
;
catena-Poly[tris(\m~2~-oxalato-\k^4^O,O':O''O''')bis(\m~2~-4,4'-bipyridyl-
\k^2^N,N')bis(4,4'-bipyridyl-\kN)trimanganese(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.289(2)
_cell_length_b                   16.220(2)
_cell_length_c                   16.452(2)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.0
_cell_volume                     4330.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'Atomic coordinates taken from the Fe analogue (Zheng et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35776
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.9427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                7912
_reflns_number_total             9421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6644.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4330.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205651
_cod_database_fobs_code          2205651