Dipotassium [<i>N</i>,<i>N</i>'-(propane-1,3-diyl)dioxamato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']copper(II) trihydrate: redetermination at 100 K
Price, Daniel J.; Martinez-Belmonte, Marta; Acta Crystallographica Section E 63 (2007) m3158–m3158; doi:10.1107/S1600536807060837

data_2216259
_publ_section_title
;Dipotassium
 [<i>N</i>,<i>N</i>'-(propane-1,3-diyl)dioxamato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']copper(II)
 trihydrate: redetermination at 100 K
;
_journal_coeditor_code           BI2246
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3158
_journal_page_last               m3158
_journal_paper_doi               10.1107/S1600536807060837
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K2 [Cu (C7 H6 N2 O6)], 3H2 O'
_chemical_formula_moiety         '2(K +), C7 H6 Cu N2 O6 2-, 3H2 O'
_chemical_formula_sum            'C7 H12 Cu K2 N2 O9'
_chemical_formula_weight         409.98
_chemical_name_common            K2[Cu(opo)](H2O)3
_chemical_name_systematic
;
Dipotassium [N,N'-(propane-1,3-diyl)dioxamato-\k^4^O,N,N',O']copper(II)
trihydrate
;
_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                72.322(6)
_cell_angle_beta                 78.691(7)
_cell_angle_gamma                87.622(6)
_cell_formula_units_Z            4
_cell_length_a                   10.4738(17)
_cell_length_b                   10.5498(15)
_cell_length_c                   12.940(2)
_cell_measurement_reflns_used    6896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.341
_cell_volume                     1335.6(4)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19933
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0350P)^2^+1.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                6530
_reflns_number_total             7887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2246.cif
_cod_data_source_block           I
_cod_database_code               2216259
_cod_database_fobs_code          2216259