Solid state characterization of oligopyridine dicarboxamide helicates.
Maurizot, Victor; Linti, Gerald; Huc, Ivan; Chemical communications (Cambridge, England)  (2004) 924–925; doi:10.1039/b317078k

data_7102584
_publ_section_title
;
 Solid state characterization of oligopyridine dicarboxamide helicates.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              924
_journal_page_last               925
_journal_paper_doi               10.1039/b317078k
_journal_year                    2004
_chemical_formula_moiety
'C66 H47 N15 O11 Cu3 x C2H6OS x 1/8NaO2C2H6 x 5/8 CH4O x 1/4 C2H6O'
_chemical_formula_sum            'C69.13 H57.38 Cu3 N15 Na0.13 O13 S'
_chemical_formula_weight         1531.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.177(6)
_cell_length_b                   15.395(3)
_cell_length_c                   29.607(6)
_cell_measurement_temperature    200(2)
_cell_volume                     14666(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83122
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.962
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6284
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          1.336
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                6612
_reflns_number_total             11402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317078k.txt
_cod_data_source_block           vm273o
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7102584