Syntheses, crystal structures and magnetic properties of a series of ZnII2LnIII2 compounds (Ln = Gd, Tb, Dy, Ho and Er): contrasting structural and magnetic features
Ghosh, Sagar; Hari, Nairita; Pinkowicz, Dawid; Fitta, Magdalena; Mohanta, Sasankasekhar; New Journal of Chemistry 42 (2018) 15917–; doi:10.1039/C8NJ02532K

data_7057677
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of a series of
 ZnII2LnIII2 compounds (Ln = Gd, Tb, Dy, Ho and Er): contrasting
 structural and magnetic features
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15917
_journal_paper_doi               10.1039/C8NJ02532K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C34 H52 Cl2 Dy2 N4 O16 Zn2'
_chemical_formula_weight         1299.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-20 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6258(7)
_cell_length_b                   12.5857(8)
_cell_length_c                   16.4964(10)
_cell_measurement_reflns_used    7456
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.47
_cell_volume                     2263.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27424
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_min         1.875
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.3607
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3810
_reflns_number_total             4646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02532k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7057673--7057677.cif.'
_cod_database_code               7057677
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.467
_shelx_estimated_absorpt_t_max   0.533
_shelx_res_checksum              67524