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_4324871
_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            'C20 H22 Cu N4 O4'
_chemical_formula_weight         445.79
_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'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 116.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.22000(10)
_cell_length_b                   16.2648(3)
_cell_length_c                   10.5760(3)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6136
_cell_measurement_theta_min      3.301
_cell_volume                     954.54(4)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
;
_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0132462588
_diffrn_orient_matrix_UB_12      0.0247051506
_diffrn_orient_matrix_UB_13      0.061925635
_diffrn_orient_matrix_UB_21      -0.0164698076
_diffrn_orient_matrix_UB_22      0.0358578975
_diffrn_orient_matrix_UB_23      -0.0426050209
_diffrn_orient_matrix_UB_31      -0.1134509864
_diffrn_orient_matrix_UB_32      -0.0023575095
_diffrn_orient_matrix_UB_33      0.0018255638
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5481
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0406P)^2^+0.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1664
_reflns_number_total             1946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1024586_si_001.cif
_cod_data_source_block           js30
_cod_original_cell_volume        954.53(4)
_cod_database_code               4324871