<i>catena</i>-Poly[[aqua(4,4'-bipyridine-κ<i>N</i>)manganese(II)]-μ-imidazole-4,5-dicarboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^,<i>O</i>^5^]
Chao Qin; En-Bo Wang; Acta Crystallographica Section E 63 (2007) m2876–m2876; doi:10.1107/S1600536807054141

data_2216666
_publ_section_title
<i>catena</i>-Poly[[aqua(4,4'-bipyridine-\k<i>N</i>)manganese(II)]-\m-imidazole-4,5-dicarboxylato-\k^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^,<i>O</i>^5^]
_journal_coeditor_code           NC2070
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2876
_journal_page_last               m2876
_journal_paper_doi               10.1107/S1600536807054141
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C5 H2 N2 O4) (C10 H8 N2) (H2 O1)]'
_chemical_formula_moiety         'C15 H12 Mn N4 O5'
_chemical_formula_sum            'C15 H12 Mn N4 O5'
_chemical_formula_weight         383.23
_chemical_name_systematic
;
catena-Poly[[aqua(4,4'-bipyridine-\kN)manganese(II)]-\m-imidazole-4,5-
dicarboxylato-\k^4^N^3^,O^4^:O^4'^,O^5^]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.051(3)
_cell_length_b                   8.2084(16)
_cell_length_c                   13.979(3)
_cell_measurement_reflns_used    14768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1565.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14768
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.8649
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0398P)^2^+0.4434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3170
_reflns_number_total             3585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nc2070.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        1565.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216666
_cod_database_fobs_code          2216666