Coordination Polymers Assembled from Angular Dipyridyl Ligands and CuII, CdII, CoII Salts: Crystal Structures and Properties
Zheng Huang; Hai-Bin Song; Miao Du; Shen-Tan Chen; Xian-He Bu; Joan Ribas; Inorganic Chemistry 43 (2004) 931–944; doi:10.1021/ic034999d

data_4310541
_publ_contact_author
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  Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
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_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
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 Coordination Polymers Assembled from Angular Dipyridyl Ligands and CuII,
 CdII, CoII Salts: Crystal Structures and Properties
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              931
_journal_page_last               944
_journal_paper_doi               10.1021/ic034999d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H14 Cu N4 O7 S2'
_chemical_formula_weight         453.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   10.545(4)
_cell_length_c                   29.399(11)
_cell_measurement_reflns_used    902
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_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.38
_cell_volume                     1707.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0369
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9588
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.826643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.0429
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.5993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034999dsi20031209_011018_3.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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        1707.8(11)
_cod_database_code               4310541