<i>catena</i>-Poly[[diaquacopper(II)]-μ-hydroxido-κ^2^<i>O</i>:<i>O</i>-μ-[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato]-κ^2^<i>N</i>^1^:<i>N</i>^2^]
Shi, Haochen; Gao, Feng; Qi, Jingang; Acta Crystallographica Section E 67 (2011) m1255–m1256; doi:10.1107/S1600536811032624

data_2231549
_publ_section_title
;
 <i>catena</i>-Poly[[diaquacopper(II)]-\m-hydroxido-\k^2^<i>O</i>:<i>O</i>-\m-[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato]-\k^2^<i>N</i>^1^:<i>N</i>^2^]
;
_journal_coeditor_code           HY2457
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1255
_journal_page_last               m1256
_journal_paper_doi               10.1107/S1600536811032624
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C9 H6 N3 O2) (OH) (H2 O)2]'
_chemical_formula_moiety         'C9 H11 Cu N3 O5'
_chemical_formula_sum            'C9 H11 Cu N3 O5'
_chemical_formula_weight         304.75
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacopper(II)]-\m-hydroxido-\k^2^<i>O</i>:<i>O</i>-
\m-[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato]-
\k^2^<i>N</i>^1^:<i>N</i>^2^]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 102.919(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   6.787(5)
_cell_length_b                   6.758(5)
_cell_length_c                   12.036(5)
_cell_measurement_reflns_used    1165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      0.99
_cell_volume                     538.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3021
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0403P)^2^+0.5502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1010
_reflns_number_total             1165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2457.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2231549
_cod_database_fobs_code          2231549