Anion mediated diversity in the H-bonded assembly of a series of heteronuclear copper(II)/sodium(I) compounds
Bhowmika, Prasanta; Janaa, Subrata; Janab, Partha Pratim; Harmsb, Klaus; Chattopadhyay, Shouvik; Inorganica Chimica Acta 390 (2012) 53–60; doi:10.1016/j.ica.2012.03.044

data_1508219
_publ_section_title
;
 Anion mediated diversity in the H-bonded assembly of a series of
 heteronuclear copper(II)/sodium(I) compounds
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              53
_journal_page_last               60
_journal_paper_doi               10.1016/j.ica.2012.03.044
_journal_volume                  390
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 Cu N5 Na O5'
_chemical_formula_sum            'C20 H24 Cu N5 Na O5'
_chemical_formula_weight         500.98
_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
_cell_angle_alpha                96.8540(10)
_cell_angle_beta                 101.0990(10)
_cell_angle_gamma                93.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2590(2)
_cell_length_b                   11.0904(3)
_cell_length_c                   13.5757(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1061.48(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53902
_diffrn_reflns_theta_full        43.13
_diffrn_reflns_theta_max         43.13
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         15287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.938
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.0639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                10031
_reflns_number_total             15802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_database_code               1508219