Poly[manganese(II)-μ~2~-benzidine-κ^2^<i>N</i>:<i>N</i>'-μ~3~-biphenyl-2,2'-dicarboxylato-κ^4^<i>O</i>:<i>O</i>',<i>O</i>'':<i>O</i>''']
Jiang, Min; Li, Jun; Zhang, Feng-Xing; Acta Crystallographica Section C 60 (2004) m501–m503; doi:10.1107/S0108270104020050

data_2014581
_publ_section_title
Poly[manganese(II)-\m~2~-benzidine-\k^2^<i>N</i>:<i>N</i>'-\m~3~-biphenyl-2,2'-dicarboxylato-\k^4^<i>O</i>:<i>O</i>',<i>O</i>'':<i>O</i>''']
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m501
_journal_page_last               m503
_journal_paper_doi               10.1107/S0108270104020050
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mn (C14 H8 O4) (C12 H12 N2)]'
_chemical_formula_moiety         'C26 H20 Mn N2 O4 '
_chemical_formula_sum            'C26 H20 Mn N2 O4'
_chemical_formula_weight         479.38
_chemical_name_common
;
2,2'-Diphenic Acid Benzidine Manganese(II)
;
_chemical_name_systematic
;
Poly[manganese(II)-\m~3~-\m~2~-benzidine-k^2^N,N'-2,2'-biphenyldicarboxylato-
\k^4^O:O',O'':O''']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.677(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.309(10)
_cell_length_b                   10.161(4)
_cell_length_c                   9.326(4)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.809
_cell_measurement_theta_min      2.178
_cell_volume                     2263.7(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5868
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  (SADABS; Sheldrick, 2000)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1313
_reflns_number_total             2005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1439.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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014581
_cod_database_fobs_code          2014581