Structural, spectroscopic and magnetic properties of a novel copper(ii)l-tyrosinato complex
Wojciechowska, Agnieszka; Gągor, Anna; Jezierska, Julia; Duczmal, Marek; RSC Adv. 4 (2014) 63150–; doi:10.1039/C4RA10717A

data_7218881
_publ_section_title
;
 Structural, spectroscopic and magnetic properties of a novel
 copper(ii)l-tyrosinato complex
;
_journal_issue                   108
_journal_name_full               'RSC Adv.'
_journal_page_first              63150
_journal_paper_doi               10.1039/C4RA10717A
_journal_volume                  4
_journal_year                    2014
_chemical_absolute_configuration s
_chemical_formula_sum            'C18 H24 Cu N2 O8'
_chemical_formula_weight         459.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-08 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.578(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9671(11)
_cell_length_b                   5.9986(4)
_cell_length_c                   14.9357(11)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.67
_cell_volume                     1046.44(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11692
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.801
_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    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                2641
_reflns_number_total             3688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10717a2.cif
_cod_data_source_block           cu
_cod_original_cell_volume        1046.44(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C18 H24 Cu1 N2 O8'
_cod_database_code               7218881