Structural, spectroscopic, magnetic behavior and DFT investigations ofl-tyrosinato nickel(ii) coordination polymer
Wojciechowska, Agnieszka; Janczak, Jan; Staszak, Zbigniew; Duczmal, Marek; Zierkiewicz, Wiktor; Tokar, Jadwiga; Ozarowski, Andrew; New J. Chem. 39 (2015) 6813–; doi:10.1039/C5NJ00972C

data_7054897
_publ_section_title
;
 Structural, spectroscopic, magnetic behavior and DFT investigations
 ofl-tyrosinato nickel(ii) coordination polymer
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              6813
_journal_paper_doi               10.1039/C5NJ00972C
_journal_volume                  39
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H28 N4 Ni O6, 4(H2 O)'
_chemical_formula_sum            'C28 H36 N4 Ni O10'
_chemical_formula_weight         647.32
_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
;
2015-01-13 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.777(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6658(12)
_cell_length_b                   13.5399(17)
_cell_length_c                   11.4516(13)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.61
_cell_volume                     1481.2(3)
_computing_cell_refinement
;
Oxford Diffraction Poland (2009). CrysAlis Red,
Version 1.171.33.42
;
_computing_data_collection
;
Oxford Diffraction Poland (2009). CrysAlis CCD,
Version 1.171.33.42
;
_computing_data_reduction
;
Oxford Diffraction Poland (2009). CrysAlis Red,
Version 1.171.33.42
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       \w-scan
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17584
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2009). CrysAlis Red,
Version 1.171.33.42
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      1.45
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3952
_reflns_number_total             7432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5nj00972c2.cif
_cod_data_source_block           niaw
_cod_depositor_comments          'Adding full bibliography for 7054897.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7054897