{NiLn} (Ln = Gd, Dy) rod-like nano-sized heteronuclear coordination clusters with a double carbonate bridge skeleton and remarkable MCE behaviour.
Guarda, Eliana; Bader, Katharina; van Slageren, Joris; Alborés, Pablo; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8566–8572; doi:10.1039/c6dt00859c

data_7039169
_publ_section_title
;
 {NiLn} (Ln = Gd, Dy) rod-like nano-sized heteronuclear coordination
 clusters with a double carbonate bridge skeleton and remarkable MCE
 behaviour.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8566
_journal_page_last               8572
_journal_paper_doi               10.1039/c6dt00859c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C120 H232 Gd6 N6 Ni8 O60'
_chemical_formula_weight         4132.14
_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
;
2016-04-13 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 105.489(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   16.8021(8)
_cell_length_b                   19.3423(5)
_cell_length_c                   28.0775(9)
_cell_measurement_reflns_used    7329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7820
_cell_measurement_theta_min      3.8950
_cell_volume                     8793.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_molecular_graphics
'Diamond - Crystal and Molecular Structure Visualization'
_computing_publication_material
'Diamond - Crystal and Molecular Structure Visualization'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.637
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.717
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         17129
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+29.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11094
_reflns_number_total             17129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00859c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039169--7039171.cif.'
_cod_database_code               7039169
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37852