<i>catena</i>-Poly[[aqua(pyridine <i>N</i>-oxide-κ<i>O</i>)cadmium(II)]-di-μ-chloro]
Englert, Ulli; Schiffers, Stefanie; Acta Crystallographica Section E 62 (2006) m295–m296; doi:10.1107/S1600536806001097

data_2208051
_publ_section_title
;
 <i>catena</i>-Poly[[aqua(pyridine
 <i>N</i>-oxide-\k<i>O</i>)cadmium(II)]-di-\m-chloro]
;
_journal_coeditor_code           DN6298
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m295
_journal_page_last               m296
_journal_paper_doi               10.1107/S1600536806001097
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd Cl2 (C5 H5 N O) (H2 O)]'
_chemical_formula_moiety         'C5 H7 Cd Cl2 N O2'
_chemical_formula_sum            'C5 H7 Cd Cl2 N O2'
_chemical_formula_weight         296.42
_chemical_name_systematic
;
catena-Poly[[aqua(pyridine N-oxide-\kO)cadmium(II)]-di-\m-chloro]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3241(9)
_cell_length_b                   7.415(4)
_cell_length_c                   19.243(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    268(2)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      8.3
_cell_volume                     902.4(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      268(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.1180
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8540
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.3
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.562
_refine_diff_density_min         -1.552
_refine_ls_abs_structure_details 'Flack (1983), 0000 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0964P)^2^+3.5458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                1782
_reflns_number_total             1937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6298.cif
_cod_data_source_block           I
_cod_database_code               2208051
_cod_database_fobs_code          2208051