Extended Structures Constructed from Alkoxo-Bridged Binuclear Complexes as Nodes and Bis(4-pyridyl)ethylene as a Spacer
Marin, Geanina; Tudor, Violeta; Kravtsov, Victor Ch.; Schmidtmann, Marc; Simonov, Yurii A.; Müller, Achim; Andruh, Marius; Crystal Growth & Design 5 (2005) 279–; doi:10.1021/cg049920+

data_4511572
_publ_section_title
;
 Extended Structures Constructed from Alkoxo-Bridged Binuclear Complexes
 as Nodes and Bis(4-pyridyl)ethylene as a Spacer
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              279
_journal_paper_doi               10.1021/cg049920+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C32 H40 Cl2 Cu2 N6 O12'
_chemical_formula_weight         898.68
_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                81.3660(10)
_cell_angle_beta                 80.0220(10)
_cell_angle_gamma                69.2720(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6613(6)
_cell_length_b                   10.5768(8)
_cell_length_c                   11.0798(8)
_cell_measurement_temperature    183(2)
_cell_volume                     930.59(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9488
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.5505
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0552
_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^)+(0.1000P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                3223
_reflns_number_total             3984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049920%2Bsi20040227_114614.cif
_cod_data_source_block           mand1
_cod_database_code               4511572