<i>catena</i>-Poly[[chlorodipyridinemanganese(II)]-μ~3~-6-oxo-1,6-dihydropyridine-2-carboxylato]
Bian, Guo-Qing; Kuroda-Sowa, Takayoshi; Sugimoto, Sayuri; Maekawa, Masahiko; Munakata, Megumu; Acta Crystallographica Section C 61 (2005) m144–m146; doi:10.1107/S0108270105002684

data_2014650
_publ_section_title
<i>catena</i>-Poly[[chlorodipyridinemanganese(II)]-\m~3~-6-oxo-1,6-dihydropyridine-2-carboxylato]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m144
_journal_page_last               m146
_journal_paper_doi               10.1107/S0108270105002684
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C6 H4 N O3) Cl (C6 H5 N)2]'
_chemical_formula_moiety         'C16 H14 Cl Mn N3 O3'
_chemical_formula_sum            'C16 H14 Cl Mn N3 O3'
_chemical_formula_weight         386.70
_chemical_name_systematic
;
catena-Poly[[chlorodipyridinemanganese(II)]-\m~3~-6-oxo-1,6-dihydropyridine-
2-carboxylato]
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.252(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9034(10)
_cell_length_b                   10.9374(9)
_cell_length_c                   16.408(2)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1736.8(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 2000)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and MERCURY (Bruno et al., 2002) Please check'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13156
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3530
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0218P)^2^+0.9672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                3530
_reflns_number_total             3925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1797.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1736.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014650
_cod_database_fobs_code          2014650