<i>catena</i>-Poly[[diaquapyridinecadmium(II)]-μ-terephthalato]
Qing-Ling Ni; Fa-Si Li; Xiu-Jian Wang; Xian-Shu Bi; Liu-Chen Gui; Acta Crystallographica Section E 62 (2006) m2054–m2056; doi:10.1107/S160053680603008X

data_2210185
_publ_section_title
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 <i>catena</i>-Poly[[diaquapyridinecadmium(II)]-\m-terephthalato]
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_journal_coeditor_code           CV2084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2054
_journal_page_last               m2056
_journal_paper_doi               10.1107/S160053680603008X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C5 H5 N) (H2 O)2]'
_chemical_formula_moiety         'C13 H13 Cd N O6'
_chemical_formula_sum            'C13 H13 Cd N O6'
_chemical_formula_weight         391.64
_chemical_name_systematic
;
catena-Poly[[diaquapyridinecadmium(II)]-\m-terephthalato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.324(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.639(2)
_cell_length_b                   9.617(3)
_cell_length_c                   16.951(4)
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.86
_cell_volume                     1389.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7409
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 36
_diffrn_standards_interval_time  320
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.1996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2326
_reflns_number_total             3034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2084.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_angle_publ_flag' tag value 'es' was replaced with 'yes' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1389.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210185
_cod_database_fobs_code          2210185