An Aqua-Soluble Copper(II)−Sodium Two-Dimensional Coordination Polymer with Intercalated Infinite Chains of Decameric Water Clusters
Karabach, Yauhen Yu.; Kirillov, Alexander M.; da Silva, M. Fátima C. Guedes; Kopylovich, Maximilian N.; Pombeiro, Armando J. L.; Crystal Growth & Design 6 (2006) 2200–; doi:10.1021/cg060310e

data_4508805
_publ_section_title
;
 An Aqua-Soluble Copper(II)&#x2212;Sodium Two-Dimensional Coordination
 Polymer with Intercalated Infinite Chains of Decameric Water Clusters
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2200
_journal_paper_doi               10.1021/cg060310e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C11 H29 Cu N Na O14'
_chemical_formula_weight         485.88
_chemical_name_systematic
;
 ?
;
_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                63.858(8)
_cell_angle_beta                 74.334(9)
_cell_angle_gamma                82.932(9)
_cell_formula_units_Z            2
_cell_length_a                   9.3604(11)
_cell_length_b                   10.8601(9)
_cell_length_c                   11.3165(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.99
_cell_measurement_theta_min      3.77
_cell_volume                     994.33(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3677
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0017(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0364P)^2^+0.3153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                2704
_reflns_number_total             3482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060310esup1.cif
_cod_data_source_block           jk006-2
_cod_original_cell_volume        994.33(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508805