Two different one-dimensional structural motifs in the same coordination polymer: a novel interpenetration of infinite ladders by bundles of infinite chains
Zaman, Md. Badruz; Smith, Mark D.; zur Loye, Hans-Conrad; Chemical Communications  (2001) 2256–; doi:10.1039/b106190a

data_7114875
_publ_section_title
;
 Two different one-dimensional structural motifs in the same coordination
 polymer: a novel interpenetration of infinite ladders by bundles of
 infinite chains
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2256
_journal_paper_doi               10.1039/b106190a
_journal_year                    2001
_chemical_formula_moiety
;?  
[Cu(dpdaB)(EtOH)(NO3)2][Cu(dpdaB)1.5(NO3)2] 2EtOH 
;
_chemical_formula_sum            'C56 H48 Cu2 N9 O15'
_chemical_formula_weight         1214.11
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                108.078(4)
_cell_angle_beta                 97.890(4)
_cell_angle_gamma                103.139(5)
_cell_formula_units_Z            2
_cell_length_a                   12.248(2)
_cell_length_b                   13.771(3)
_cell_length_c                   18.257(4)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.481
_cell_measurement_theta_min      2.256
_cell_volume                     2778.0(10)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.2239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         9758
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0520
_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 
[0.00000+1.00000exp(3.50(sin\q/\l)^2^)]/ 
[\s^2^(Fo^2^)+0.0000+0.0010*P+(0.0207P)^2^+0.0000sin\q/\l] 
where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                4024
_reflns_number_total             9758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106190a.txt
_cod_data_source_block           2
_cod_original_cell_volume        2778.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114875