Coordination behaviour and two-dimensional-network formation in poly[[μ-aqua-diaqua(μ~5~-propane-1,3-diyldinitrilotetraacetato)dilithium(I)cobalt(II)] dihydrate]: the first example of an <i>M</i>^II^‒1,3-pdta complex with a monovalent metal counter-ion
Rychlewska, Urszula; Warżajtis, Beata; Djuran, Miloš I.; Radanović, Dušanka D.; Dimitrijević, Mirjana Dj.; Rajković, Snežana; Acta Crystallographica Section C 64 (2008) m217–m220; doi:10.1107/S0108270108010706

data_2016652
_publ_section_title
;Coordination behaviour and two-dimensional-network formation in
 poly[[\m-aqua-diaqua(\m~5~-propane-1,3-diyldinitrilotetraacetato)dilithium(I)cobalt(II)]
 dihydrate]: the first example of an <i>M</i>^II^--1,3-pdta complex with a
 monovalent metal counter-ion
;
_journal_coeditor_code           SQ3137
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m217
_journal_page_last               m220
_journal_paper_doi               10.1107/S0108270108010706
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Li2 (C11 H14 N2 O8) (H2 O)3] , 2H2 O'
_chemical_formula_moiety         'C11 H20 Co Li2 N2 O11 , 2H2 O'
_chemical_formula_sum            'C11 H24 Co Li2 N2 O13'
_chemical_formula_weight         465.13
_chemical_name_systematic
;
poly[[\m-aqua-diaqua(\m~5~-propane-1,3-
diyldinitrilotetraacetato)dilithium(I)cobalt(II)] dihydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.756(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8767(4)
_cell_length_b                   12.7381(6)
_cell_length_c                   9.3440(4)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1315
_cell_measurement_theta_min      2.1709
_cell_volume                     937.44(8)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4 CCD \k-geometry'
_diffrn_measurement_method       '\w and \f'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7554
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.20
_diffrn_standards_interval_count 'every 50 dc frames'
_diffrn_standards_number         '2 reference frames'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2007)'
_exptl_crystal_colour            light-violet
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                2487
_reflns_number_total             3069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3137.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016652
_cod_database_fobs_code          2016652