<i>catena</i>-Poly[[diaqua(1,2,3-benzothiadiazole-7-carboxylato-κ<i>O</i>)copper(II)]-μ-1,2,3-benzothiadiazole-7-carboxylato-κ^2^<i>N</i>^2^:<i>O</i>]
Zhang, Guo-Ying; Zhang, Xin; Xu, Hai-Zhen; Acta Crystallographica Section E 65 (2009) m1181–m1182; doi:10.1107/S1600536809032036

data_2223419
_publ_section_title
<i>catena</i>-Poly[[diaqua(1,2,3-benzothiadiazole-7-carboxylato-\k<i>O</i>)copper(II)]-\m-1,2,3-benzothiadiazole-7-carboxylato-\k^2^<i>N</i>^2^:<i>O</i>]
_journal_coeditor_code           HK2737
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1181
_journal_page_last               m1182
_journal_paper_doi               10.1107/S1600536809032036
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H3 N2 O2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H10 Cu N4 O6 S2'
_chemical_formula_sum            'C14 H10 Cu N4 O6 S2'
_chemical_formula_weight         457.95
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaqua(1,2,3-benzothiadiazole-7-carboxylato-
\k<i>O</i>)copper(II)]-\m-1,2,3-benzothiadiazole-7-carboxylato-
\k^2^<i>N</i>^2^:<i>O</i>]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.62(3)
_cell_angle_beta                 70.00(3)
_cell_angle_gamma                76.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0061(18)
_cell_length_b                   9.4989(19)
_cell_length_c                   11.274(2)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4850
_cell_measurement_theta_min      3.0318
_cell_volume                     881.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0321P)^2^+0.8111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2767
_reflns_number_total             3089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2737.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_database_code               2223419
_cod_database_fobs_code          2223419