Tripotassium (bis{[bis(carboxylatomethyl)amino]methyl}phosphinato)cuprate(II) dihydrate
Liu, Liyan; Zhang, Rui; Fan, Ping; Yu, Zhan; Zhang, Xiangdong; Acta Crystallographica Section E 68 (2012) m73–; doi:10.1107/S1600536811053608

data_2233123
_publ_section_title
;
 Tripotassium
 (bis{[bis(carboxylatomethyl)amino]methyl}phosphinato)cuprate(II)
 dihydrate
;
_journal_coeditor_code           CV5214
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m73
_journal_paper_doi               10.1107/S1600536811053608
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K3 [Cu (C10 H12 N2 O10 P)], 2H2 O'
_chemical_formula_moiety         '3(K +), C10 H12 Cu K3 N2 O10 P 3-, 2(H2 O)'
_chemical_formula_sum            'C10 H16 Cu K3 N2 O12 P'
_chemical_formula_weight         568.06
_chemical_name_systematic
;
Tripotassium (bis{[bis(carboxylatomethyl)amino]methyl}phosphinato)cuprate(II)
dihydrate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.880(7)
_cell_length_b                   8.332(5)
_cell_length_c                   9.681(6)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.56
_cell_volume                     958.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(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       'phi and omega 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3814
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 67
_diffrn_standards_number         15
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.7596
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983), 671 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0309P)^2^+0.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                1553
_reflns_number_total             1686
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5214.cif
_cod_data_source_block           I
_cod_original_cell_volume        958.2(10)
_cod_database_code               2233123
_cod_database_fobs_code          2233123