A novel molecular ladder structure of Cu(ii)?Ba(ii) coordination polymer exhibiting ferromagnetic coupling
Zou, Yang; Liu, Wenlong; Gao, Song; Xie, Jingli; Meng, Qingjin; Chemical Communications  (2003) 2946–; doi:10.1039/b308474d

data_7111302
_publ_section_title
;
 A novel molecular ladder structure of Cu(ii)?Ba(ii) coordination polymer
 exhibiting ferromagnetic coupling
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2946
_journal_paper_doi               10.1039/b308474d
_journal_year                    2003
_chemical_formula_moiety         'C26 H32 Ba Cu2 N4 O11, 2(H2 O) '
_chemical_formula_sum            'C26 H36 Ba Cu2 N4 O13'
_chemical_formula_weight         877.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                77.325(3)
_cell_angle_beta                 81.574(3)
_cell_angle_gamma                81.341(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2483(13)
_cell_length_b                   9.7341(16)
_cell_length_c                   20.871(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1605.0(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8081
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                3122
_reflns_number_total             5563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308474dsup1.cif
_cod_data_source_block           21024bm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111302