A new supramolecular framework through hydrogen bonds in <i>catena</i>-poly[[[tetraaquacobalt(II)]-μ-4,4-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 2-carboxylatocinnamate dihydrate]
Li, Feng; Wang, Yanqi; Bi, Wenhua; Li, Xing; Cao, Rong; Acta Crystallographica Section E 60 (2004) m1681–m1683; doi:10.1107/S1600536804026054

data_2204534
_publ_section_title
;A new supramolecular framework through hydrogen bonds in
 <i>catena</i>-poly[[[tetraaquacobalt(II)]-\m-4,4-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 2-carboxylatocinnamate dihydrate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1681
_journal_page_last               m1683
_journal_paper_doi               10.1107/S1600536804026054
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C10 H8 N2) (H2 O)4] (C10 H6 O4), 2H2 O'
_chemical_formula_moiety         'C10 H16 Co N2 O4 2+, C10 H6 O4 2-, 2H~2~O'
_chemical_formula_sum            'C20 H26 Co N2 O10'
_chemical_formula_weight         513.36
_chemical_name_systematic
;
catena-poly[[[tetraaquacobalt(II)]-\m-4,4-bipyridine-\k^2^N:N']
2-carboxylatocinnamate dihydrate]
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.88(3)
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                97.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3854(15)
_cell_length_b                   11.432(2)
_cell_length_c                   13.625(3)
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_cell_volume                     1127.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL and PLATON (Spek, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury70 (2 \\times 2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8640
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details 'Flack (1983), 1443 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                6236
_reflns_number_total             6621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6283.cif
_cod_data_source_block           I
_cod_database_code               2204534
_cod_database_fobs_code          2204534