<i>catena</i>-Poly[[[diaquacadmium(II)]-μ-2,2'-bipyridine-6,6'-dicarboxylato] dihydrate]
Knight, James; Amoroso, Angelo; Edwards, Peter; Ooi, Li-Ling; Acta Crystallographica Section E 62 (2006) m3306–m3308; doi:10.1107/S1600536806046423

data_2211383
_publ_section_title
;<i>catena</i>-Poly[[[diaquacadmium(II)]-\m-2,2'-bipyridine-6,6'-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           FI2017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3306
_journal_page_last               m3308
_journal_paper_doi               10.1107/S1600536806046423
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C12 H2 N2 O4) (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C12 H6 Cd N2 O6, 2H2 O'
_chemical_formula_sum            'C12 H10 Cd N2 O8'
_chemical_formula_weight         422.63
_chemical_name_systematic
;
catena-Poly[[[diaquacadmium(II)]-\m-2,2'-bipyridine-6,6'-dicarboxylato]
dihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.665(5)
_cell_length_b                   17.392(5)
_cell_length_c                   18.812(5)
_cell_measurement_reflns_used    24536
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2835(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13837
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.7215
_exptl_absorpt_correction_T_min  0.4924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664.0
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.050
_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^)+(0.0704P)^2^+1.3489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2349
_reflns_number_total             3234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2017.cif
_cod_data_source_block           I
_cod_database_code               2211383
_cod_database_fobs_code          2211383