Sheets of Tetranuclear Ni(II) [2 ×2] Square Grids Structure with Infinite Orthogonal Two-Dimensional Water‒Chlorine Chains
Moustapha-Sow, Mouhamadou; Diouf, Ousmane; Gaye, Mohamed; Salam-Sall, Abdou; Castro, Goretti; Pérez-Lourido, Paulo; Valencia, Laura; Caneschi, Andrea; Sorace, Lorenzo; Crystal Growth & Design 13 (2013) 4172–; doi:10.1021/cg400885f

data_4508223
_publ_section_title
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 Sheets of Tetranuclear Ni(II) [2 \\times 2] Square Grids Structure with
 Infinite Orthogonal Two-Dimensional Water--Chlorine Chains
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_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4172
_journal_paper_doi               10.1021/cg400885f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C60 H68 Cl4 N24 Ni4 O8'
_chemical_formula_weight         1630.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.164(5)
_cell_length_b                   14.164(5)
_cell_length_c                   34.886(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6999(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER CCD-1000'
_diffrn_measurement_method       '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  0.1377
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            19198
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1603P)^2^+49.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.3380
_reflns_number_gt                1787
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400885f_si_001.cif
_cod_data_source_block           '[Ni4(HL)4]Cl4.4H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6998(5)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4508223