Organic‒Inorganic Hybrid Coordination Polymers Based on 6-Methylpyridine-2,4-dicarboxylic Acid N-Oxide (MPDCO) Ligand: Preparations, Interpenetrating Structures, and Magnetic and Luminescent Properties
Lin, Jian-Guo; Su, Yang; Tian, Zheng-Fang; Qiu, Ling; Wen, Li-Li; Lu, Zhen-Da; Li, Yi-Zhi; Meng, Qing-Jin; Crystal Growth & Design 7 (2007) 2526–; doi:10.1021/cg070363b

data_4504342
_publ_section_title
;
 Organic--Inorganic Hybrid Coordination Polymers Based on
 6-Methylpyridine-2,4-dicarboxylic Acid N-Oxide (MPDCO) Ligand:
 Preparations, Interpenetrating Structures, and Magnetic and Luminescent
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2526
_journal_paper_doi               10.1021/cg070363b
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety
'C18 H15 Co N3 O6, 0.5(H0.52 O0.26), 0.518(H2 O), 0.354(H2 O)'
_chemical_formula_sum            'C18 H17 Co N3 O7'
_chemical_formula_weight         446.28
_chemical_name_systematic
; 
 ? 
;
_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                 114.928(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.758(4)
_cell_length_b                   10.859(2)
_cell_length_c                   20.596(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.18
_cell_volume                     3804.4(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10053
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832.1
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2271
_reflns_number_total             3748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070363b-file003.cif
_cod_data_source_block           60215bm
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        3804.5(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4504342