Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate chemistry: synthetic, structural and magnetic properties of penta and hexanuclear complexes.
Escuer, Albert; Vlahopoulou, Gina; Mautner, Franz A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10109–10116; doi:10.1039/c1dt10657k

data_7016728
_publ_section_title
;
 Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate
 chemistry: synthetic, structural and magnetic properties of penta and
 hexanuclear complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10109
_journal_page_last               10116
_journal_paper_doi               10.1039/c1dt10657k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'2(C70 H60 Cl4 N18 Ni5 O14), C4 H10 O, 4(C H2 Cl2), H2 O'
_chemical_formula_sum            'C148 H140 Cl16 N36 Ni10 O30'
_chemical_formula_weight         4057.26
_chemical_name_common            (Ni5(N3)2(3-ClBzO2)4(L)6)(CH2Cl2)4(C4H10O)(H2O)
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.217(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7201(7)
_cell_length_b                   24.5465(9)
_cell_length_c                   30.7437(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.45
_cell_volume                     17009.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-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  0.1290
_diffrn_reflns_av_sigmaI/netI    0.1556
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            148150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.8057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             8288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2201
_refine_ls_number_reflns         29951
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+70.1034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                15795
_reflns_number_total             29951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10657k.txt
_cod_data_source_block           TZ365KF2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016728