Poly[μ-aqua-diaquabis[μ-2-cyano-2-(oxidoimino)acetato]copper(II)dipotassium]
Golenya, Irina A.; Izotova, Yulia A.; Usenko, Natalia I.; Kalibabchuk, Valentina A.; Kotova, Natalia V.; Acta Crystallographica Section E 68 (2012) m1303–m1304; doi:10.1107/S1600536812036641

data_2236334
_publ_section_title
;
 Poly[\m-aqua-diaquabis[\m-2-cyano-2-(oxidoimino)acetato]copper(II)dipotassium]
;
_journal_coeditor_code           HP2047
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1303
_journal_page_last               m1304
_journal_paper_doi               10.1107/S1600536812036641
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu K2 (C3 N2 O3)2 (H2 O)3]'
_chemical_formula_moiety         'C6 H6 Cu K2 N4 O9'
_chemical_formula_sum            'C6 H6 Cu K2 N4 O9'
_chemical_formula_weight         419.89
_chemical_name_systematic
;
Poly[\m-aqua-diaquabis[\m-2-cyano-2-(oxidoimino)acetato]copper(II)dipotassium]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.767(2)
_cell_length_b                   12.426(3)
_cell_length_c                   13.159(5)
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1361.3(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0280P)^2^+0.9392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                3006
_reflns_number_total             3189
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236334
_cod_database_fobs_code          2236334