<i>catena</i>-Poly[[(thiocyanato-κ<i>N</i>)copper(II)]-μ~3~-[2-(2-pyridylmethylamino)ethanesulfonato-κ^5^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>':<i>O</i>'']]
Jun-Xia Li; Yi-Min Jiang; Jian-Ge Wang; Acta Crystallographica Section E 63 (2007) m601–m603; doi:10.1107/S1600536807003303

data_2212271
_publ_section_title
<i>catena</i>-Poly[[(thiocyanato-\k<i>N</i>)copper(II)]-\m~3~-[2-(2-pyridylmethylamino)ethanesulfonato-\k^5^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>':<i>O</i>'']]
_journal_coeditor_code           KP2075
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m601
_journal_page_last               m603
_journal_paper_doi               10.1107/S1600536807003303
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C8 H11 N2 O3 S) (N C S)]'
_chemical_formula_moiety         'C9 H11 Cu N3 O3 S2'
_chemical_formula_sum            'C9 H11 Cu N3 O3 S2'
_chemical_formula_weight         336.87
_chemical_name_systematic
;
catena-Poly[[(thiocyanato-\kN)copper(II)]-\m~3~-[2-(2-
pyridylmethylamino)ethanesulfonato-\k^5^N,N',O:O':O'']]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2245(9)
_cell_length_b                   11.4470(14)
_cell_length_c                   15.5537(19)
_cell_measurement_reflns_used    5010
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.63
_cell_volume                     1279.3(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10694
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7196
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2541
_reflns_number_total             2923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212271
_cod_database_fobs_code          2212271