Supramolecular patterns of cationic and neutral Ni(ii) complexes from the interplay of hydrogen-bonding, stacking interactions and metal-coordination motifs
Kounavi, Konstantina A.; Moushi, Eleni E.; Manos, Manolis J.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios; CrystEngComm 14 (2012) 6492–; doi:10.1039/c2ce25704a

data_7208721
_publ_section_title
;
 Supramolecular patterns of cationic and neutral Ni(ii) complexes from the
 interplay of hydrogen-bonding, stacking interactions and
 metal-coordination motifs
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6492
_journal_paper_doi               10.1039/c2ce25704a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C64 H56 N8 Ni 2+, H2 O, 2(H O 1-)'
_chemical_formula_sum            'C64 H60 N8 Ni O3'
_chemical_formula_weight         1047.91
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b 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                   11.4027(3)
_cell_length_b                   23.4885(6)
_cell_length_c                   22.6238(5)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2985
_cell_measurement_theta_min      3.0623
_cell_volume                     6059.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25119
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.85857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 2073 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                4538
_reflns_number_total             5996
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25704a.txt
_cod_data_source_block           1-NiL4_{OH}2_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7208721