Synthesis, structures and magnetism of a series of dinuclear and one-dimensional Ni‒Ln complexes: single-molecule magnetic behavior in one-dimensional nitrate-bridged Dy analogue
Yao, Min-Xia; Lu, Xing-Yun; Zhu, Zhao-Xia; Deng, Xiao-Wei; Jing, Su; New J. Chem. 39 (2015) 8356–; doi:10.1039/C5NJ01708D

data_7055055
_publ_section_title
;
 Synthesis, structures and magnetism of a series of dinuclear and
 one-dimensional Ni--Ln complexes: single-molecule magnetic behavior in
 one-dimensional nitrate-bridged Dy analogue
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8356
_journal_paper_doi               10.1039/C5NJ01708D
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C22 H24 Dy N7 Ni O15'
_chemical_formula_weight         847.69
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.577(3)
_cell_length_b                   9.4531(12)
_cell_length_c                   15.866(2)
_cell_measurement_reflns_used    8190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.55
_cell_volume                     2935.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8476
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.081
_exptl_absorpt_coefficient_mu    3.251
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_coef       0.00487(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0357
_reflns_Friedel_coverage         0.702
_reflns_friedel_fraction_full    0.707
_reflns_friedel_fraction_max     0.702
_reflns_number_gt                4790
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01708d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055053--7055057.cif.'
_cod_original_cell_volume        2935.9(6)
_cod_database_code               7055055
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.592
_shelxl_version_number           2013-2
_shelx_res_checksum              85000