<i>catena</i>-Poly[[[aqua[3-(2-pyridylsulfanyl)propionato <i>N</i>-oxide-κ<i>O</i>^1^]copper(II)]-μ-[3-(2-pyridylsulfanyl)propionato <i>N</i>-oxide-κ^3^<i>O</i>^3^:<i>O</i>^1^,<i>O</i>^1'^] dihydrate]
Murugan Indrani; Ramasamy Ramasubramanian; Sudalaiandi Kumaresan; Mao-Lin Hu; Manuel Soriano-García; Acta Crystallographica Section C 64 (2008) m23–m25; doi:10.1107/S0108270107051670

data_2016420
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua[3-(2-pyridylsulfanyl)propionato
 <i>N</i>-oxide-\k<i>O</i>^1^]copper(II)]-\m-[3-(2-pyridylsulfanyl)propionato
 <i>N</i>-oxide-\k^3^<i>O</i>^3^:<i>O</i>^1^,<i>O</i>^1'^] dihydrate]
;
_journal_coeditor_code           TR3018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m23
_journal_page_last               m25
_journal_paper_doi               10.1107/S0108270107051670
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C8 H8 N O3 S)2 (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C16 H18 Cu N2 O7 S2 , 2H2 O'
_chemical_formula_sum            'C16 H22 Cu N2 O9 S2'
_chemical_formula_weight         514.02
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua[3-(2-pyridylsulfanyl)propionato
N-oxide-\kO^1^]copper(II)]-\m-[3-(2-pyridylsulfanyl)propionato
N-oxide-\k^3^O^3^:O^1^,O^1'^] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9091(5)
_cell_length_b                   8.6855(7)
_cell_length_c                   34.899(3)
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.33
_cell_volume                     2091.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10850
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0548P)^2^+2.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3567
_reflns_number_total             3769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr3018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016420
_cod_database_fobs_code          2016420