Influence of ancillary ligands and solvents on the nuclearity of Ni-Ln complexes.
Costes, Jean-Pierre; Mallet-Ladeira, Sonia; Vendier, Laure; Maurice, Rémi; Wernsdorfer, Wolfgang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3404–3414; doi:10.1039/c9dt00370c

data_7049013
_publ_section_title
;
 Influence of ancillary ligands and solvents on the nuclearity of Ni-Ln
 complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3404
_journal_page_last               3414
_journal_paper_doi               10.1039/c9dt00370c
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C42 H54 N4 Ni O11 Y Zn, 3(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H58 Cl4 F9 N4 Ni O20 S3 Y Zn'
_chemical_formula_weight         1620.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-25T16:34:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-11 deposited with the CCDC.    2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9580(4)
_cell_length_b                   16.2440(4)
_cell_length_c                   24.3930(6)
_cell_measurement_reflns_used    7828
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.2516
_cell_measurement_theta_min      2.8736
_cell_volume                     6494.1(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0393582
_diffrn_orient_matrix_UB_12      0.0165373
_diffrn_orient_matrix_UB_13      0.0019597
_diffrn_orient_matrix_UB_21      -0.0180438
_diffrn_orient_matrix_UB_22      0.036275
_diffrn_orient_matrix_UB_23      -0.0139254
_diffrn_orient_matrix_UB_31      0.000233
_diffrn_orient_matrix_UB_32      0.017769
_diffrn_orient_matrix_UB_33      0.0265978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.1617
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.316
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15697
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+11.4687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0
_reflns_number_gt                10102
_reflns_number_total             15697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00370c2.cif
_cod_data_source_block           compound8
_cod_depositor_comments
'Adding full bibliography for 7049013--7049016.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7049013
_shelx_res_checksum              12407