Spacer-Dependent Structural and Physicochemical Diversity in Copper(II) Complexes with Salicyloyl Hydrazones: A Monomer and Soluble Polymers
Dariusz Matoga; Janusz Szklarzewicz; Ryszard Gryboś; Katarzyna Kurpiewska; Wojciech Nitek; Inorganic Chemistry 50 (2011) 3501–3510; doi:10.1021/ic1024586

data_4324873
_publ_section_title
;
 Spacer-Dependent Structural and Physicochemical Diversity in Copper(II)
 Complexes with Salicyloyl Hydrazones: A Monomer and Soluble Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3501
_journal_page_last               3510
_journal_paper_doi               10.1021/ic1024586
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C32 H46 Cu N4 O4'
_chemical_formula_weight         613.91
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.922(3)
_cell_angle_beta                 102.409(3)
_cell_angle_gamma                114.530(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1220(4)
_cell_length_b                   9.3940(4)
_cell_length_c                   11.9660(5)
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     791.93(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.660138E-1
_diffrn_orient_matrix_UB_12      -0.110397
_diffrn_orient_matrix_UB_13      0.135546E-1
_diffrn_orient_matrix_UB_21      -0.220427E-1
_diffrn_orient_matrix_UB_22      -0.463303E-1
_diffrn_orient_matrix_UB_23      -0.840537E-1
_diffrn_orient_matrix_UB_31      0.122837
_diffrn_orient_matrix_UB_32      -0.56347E-2
_diffrn_orient_matrix_UB_33      0.209813E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6646
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.083(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_gt    6.637
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.1571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                3243
_reflns_number_total             3610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1024586_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        791.93(6)
_cod_database_code               4324873