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_4511573
_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            'C14 H16 Cl Cu N3 O5'
_chemical_formula_weight         405.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.238(2)
_cell_length_b                   11.749(2)
_cell_length_c                   14.548(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1742.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16531
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.435
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2451
_reflns_number_total             3821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049920%2Bsi20040227_114638.cif
_cod_data_source_block           j2n
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511573