Poly[μ~2~-aqua-bis[μ~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1-yl)acetato]dipotassium]
Liu, Qiong; Acta Crystallographica Section E 68 (2012) m379–; doi:10.1107/S1600536812008963

data_2234316
_publ_section_title
;
 Poly[\m~2~-aqua-bis[\m~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1-yl)acetato]dipotassium]
;
_journal_coeditor_code           LH5422
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m379
_journal_paper_doi               10.1107/S1600536812008963
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[K (C8 H6 N3 O2) 0.5(H2 O)]'
_chemical_formula_sum            'C8 H7 K N3 O2.5'
_chemical_formula_weight         224.26
_chemical_name_systematic
;
Poly[\m~2~-aqua-bis[\m~4~-2-(1<i>H</i>-1,2,3-benzotriazol-1-
yl)acetato]dipotassium]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.159(2)
_cell_length_b                   4.5893(9)
_cell_length_c                   17.666(4)
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.4
_cell_volume                     952.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4827
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.235
_refine_ls_abs_structure_details 'Flack (1983), 925 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                1508
_reflns_number_total             2140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5422.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H14 K2 N6 O5'
_cod_original_formula_weight         448.53
_cod_original_formula_moiety         'C16 H14 K2 N6 O5'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        952.2(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2234316
_cod_database_fobs_code          2234316