A novel one-dimensional polymeric complex of a tetraaza-macrocycle‒copper(II) unit with a [Cu(C~2~O~4~)~2~(CH~3~CN)]^2{‒^} bridging anion
Li, Yanping; Yang, Pin; Huang, Zixiang; Xie, Fuxin; Acta Crystallographica Section E 60 (2004) m1710–m1712; doi:10.1107/S160053680402656X

data_2204519
_publ_section_title
;
 A novel one-dimensional polymeric complex of a
 tetraaza-macrocycle--copper(II) unit with a
 [Cu(C~2~O~4~)~2~(CH~3~CN)]^2{--^} bridging anion
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1710
_journal_page_last               m1712
_journal_paper_doi               10.1107/S160053680402656X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu (C24 H36 N4)] [Cu4 (C2 O4)4 (C24 H36 N4)2 (C2 H3 N)2] (Cl O4)2'
_chemical_formula_moiety
'C24 H36 Cu N4 2+, 2C30 H39 Cu2 N5 O8, 2Cl O4 -'
_chemical_formula_sum            'C84 H114 Cl2 Cu5 N14 O24'
_chemical_formula_weight         2092.54
_chemical_name_common
;
catena-poly[(5,12-dimethyl-7,14-diphenyl-1,4,8,11-
tetracyclotetradecane)copper(II) bis[[(5,12-dimethyl-7,14-diphenyl-1,4,8,11-
tetracyclotetradecane)copper(II)]-\m-oxalato-[(acetonitrile)copper(II)]-\m-
oxalato] diperchlorate]
;
_chemical_name_systematic
;
catena-poly[(5,12-dimethyl-7,14-diphenyl-1,4,8,11-
tetracyclotetradecane)copper(II) bis[[(5,12-dimethyl-7,14-diphenyl-1,4,8,11-
tetracyclotetradecane)copper(II)]-\m-oxalato-[(acetonitrile)copper(II)]-\m-
oxalato] diperchlorate]
;
_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                64.8130(12)
_cell_angle_beta                 86.6890(12)
_cell_angle_gamma                81.0760(12)
_cell_formula_units_Z            1
_cell_length_a                   11.2419(5)
_cell_length_b                   14.5966(7)
_cell_length_c                   15.8730(8)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.56
_cell_volume                     2328.38(19)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11947
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0656P)^2^+10.7785P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                6479
_reflns_number_total             8044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6095.cif
_cod_data_source_block           I
_cod_database_code               2204519
_cod_database_fobs_code          2204519