A new family of ni4 and ni6 aggregates from the self-assembly of [ni2] building units: role of carboxylate and carbonate bridges.
Pait, Moumita; Bauzá, Antonio; Frontera, Antonio; Colacio, Enrique; Ray, Debashis; Inorganic chemistry 54 (2015) 4709–4723; doi:10.1021/acs.inorgchem.5b00039

data_4343014
_publ_section_title
;
 A new family of ni4 and ni6 aggregates from the self-assembly of [ni2]
 building units: role of carboxylate and carbonate bridges.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4709
_journal_page_last               4723
_journal_paper_doi               10.1021/acs.inorgchem.5b00039
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C34 H46 N8 Ni4 O12, 4(OH2)'
_chemical_formula_sum            'C34 H54 N8 Ni4 O16'
_chemical_formula_weight         1062.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.600(7)
_cell_angle_beta                 102.804(7)
_cell_angle_gamma                94.272(6)
_cell_formula_units_Z            2
_cell_length_a                   9.522(2)
_cell_length_b                   14.168(3)
_cell_length_c                   17.741(4)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.36
_cell_volume                     2325.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31446
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2465
_reflns_number_gt                5326
_reflns_number_total             11235
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b00039_si_002.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343013--4343015.cif.
;
_cod_original_cell_volume        2324.9(8)
_cod_database_code               4343014