Ligand dependent self-assembly of hydroxido-bridged dicopper units templated by sodium ion.
Sarkar, Avijit; Paital, Alok Ranjan; Khan, Rais Ahmad; Arjmand, Farukh; Bertolasi, Valerio; Mathonière, Corine; Clérac, Rodolphe; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12495–12506; doi:10.1039/c3dt51095f

data_7023239
_publ_section_title
;
 Ligand dependent self-assembly of hydroxido-bridged dicopper units
 templated by sodium ion.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12495
_journal_page_last               12506
_journal_paper_doi               10.1039/c3dt51095f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C51 H76 Cu2 N4 O4,1.5(H2 O)'
_chemical_formula_sum            'C51 H79 Cu2 N4 O5.5'
_chemical_formula_weight         963.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.9139(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2607(12)
_cell_length_b                   19.7554(10)
_cell_length_c                   28.1663(14)
_cell_measurement_temperature    295
_cell_volume                     12664.3(11)
_computing_cell_refinement       Brucker
_computing_data_collection       Brucker
_computing_data_reduction        Brucker
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUCKER APEX II CCD'
_diffrn_measurement_method       '\f scans and \w 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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
PLATON (A.L. Spek, Acta Cryst. 2009, D65, 148-155)
;
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11138
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1194P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                6417
_reflns_number_total             11138
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3dt51095f.txt
_cod_data_source_block           drab07
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C51 H79 Cu2 N4 O5.50'
_cod_database_code               7023239