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_7057675
_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            'C36 H60 Cl2 Er2 N4 O20 Zn2'
_chemical_formula_weight         1405.04
_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                 97.628(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0273(10)
_cell_length_b                   18.7816(14)
_cell_length_c                   12.2884(10)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.33
_cell_volume                     2522.5(4)
_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 0.999
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.993
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.4752
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_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          0.0861
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6023
_reflns_number_total             7361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02532k2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7057673--7057677.cif.'
_cod_database_code               7057675
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.577
_shelx_res_checksum              40321