Novel Acetate Binding Modes in [Na2Cu(CH3COO)4(H2O)].H2O
Andrew C. Warden; Milton T. W. Hearn; Leone Spiccia; Inorganic Chemistry 42 (2003) 7037–7040; doi:10.1021/ic034517y

data_4312409
_publ_section_title
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 Novel Acetate Binding Modes in [Na2Cu(CH3COO)4(H2O)].H2O
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7037
_journal_page_last               7040
_journal_paper_doi               10.1021/ic034517y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C8 H15.5 Cu Na2 O10'
_chemical_formula_weight         381.22
_chemical_name_systematic
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 ? 
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_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                 90.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.638(3)
_cell_length_b                   11.781(2)
_cell_length_c                   15.668(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3071.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.940
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28880
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.521
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0735
_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^)+(0.0202P)^2^+11.3187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                4786
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034517ysi20030514_083009.cif
_cod_data_source_block           c:\x-ray\cuna1
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C10.67 H20.67 Cu1.33 Na2.67 O13.33'
_cod_original_formula_weight         508.30
_cod_original_formula_units_Z            6
_cod_original_cell_volume        3071.0(11)
_cod_database_code               4312409