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_7208728
_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         'C60 H48 N8 Ni, 2(C3 H6 O), 2(I), 0.8(H2 O)'
_chemical_formula_sum            'C66 H61.6 I2 N8 Ni O2.8'
_chemical_formula_weight         1324.14
_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                   23.8271(7)
_cell_length_b                   11.3058(4)
_cell_length_c                   23.1922(8)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9348
_cell_measurement_theta_min      3.0362
_cell_volume                     6247.6(4)
_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 10.4223
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13235
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 2560 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6040
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                5493
_reflns_number_total             6040
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25704a.txt
_cod_data_source_block           8-Ni{HL'}4_I2_2Me2CO_0.8H2O
_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_original_formula_sum        'C66 H61.60 I2 N8 Ni O2.80'
_cod_database_code               7208728