Ni(II) formate complexes with bi- and tridentate nitrogen-donor ligands: synthesis, characterization, and magnetic and thermal properties.
Rühlig, Karoline; Abylaikhan, Akerke; Aliabadi, Azar; Kataev, Vladislav; Liebing, Simon; Schwalbe, Sebastian; Trepte, Kai; Ludt, Christian; Kortus, Jens; Büchner, Bernd; Rüffer, Tobias; Lang, Heinrich; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3963–3979; doi:10.1039/c6dt04556a

data_7042340
_publ_section_title
;
 Ni(II) formate complexes with bi- and tridentate nitrogen-donor ligands:
 synthesis, characterization, and magnetic and thermal properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3963
_journal_page_last               3979
_journal_paper_doi               10.1039/c6dt04556a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '4(C6 H24 N6 Ni), 8(C H O2), 3(C2 H6 O)'
_chemical_formula_sum            'C38 H122 N24 Ni4 O19'
_chemical_formula_weight         1454.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-25 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.908(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.7670(4)
_cell_length_b                   15.3025(5)
_cell_length_c                   12.9080(5)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    200
_cell_measurement_theta_max      70.6200
_cell_measurement_theta_min      4.6970
_cell_volume                     1789.90(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1539636000
_diffrn_orient_matrix_UB_12      0.0381404000
_diffrn_orient_matrix_UB_13      0.0214524000
_diffrn_orient_matrix_UB_21      -0.0688357000
_diffrn_orient_matrix_UB_22      0.0910706000
_diffrn_orient_matrix_UB_23      -0.0355665000
_diffrn_orient_matrix_UB_31      0.0199181000
_diffrn_orient_matrix_UB_32      0.0200209000
_diffrn_orient_matrix_UB_33      0.1218067000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14254
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.492
_diffrn_reflns_theta_min         4.689
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41280
_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            purple
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       needle
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3549
_reflns_number_total             5911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04556a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042340--7042344.cif.'
_cod_database_code               7042340
_cell_oxdiff_twin_number         2
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2013-4
_shelx_res_checksum              21232