A Systematic Evaluation of the Interplay of Weak and Strong Supramolecular Interactions in a Series of Co(II) and Zn(II) Complexes Tuned by Ligand Modification
Kounavi, Konstantina A.; Manos, Manolis J.; Moushi, Eleni E.; Kitos, Alexandros A.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios; Crystal Growth & Design 12 (2012) 429–; doi:10.1021/cg201271p

data_4502966
_publ_section_title
;
 A Systematic Evaluation of the Interplay of Weak and Strong
 Supramolecular Interactions in a Series of Co(II) and Zn(II) Complexes
 Tuned by Ligand Modification
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              429
_journal_paper_doi               10.1021/cg201271p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C30 H24 Cl2 Co N4, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C32 H30 Cl6 Co N4 O'
_chemical_formula_weight         758.23
_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                83.582(5)
_cell_angle_beta                 88.587(5)
_cell_angle_gamma                82.464(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3142(7)
_cell_length_b                   12.3652(8)
_cell_length_c                   15.2440(7)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8696
_cell_measurement_theta_min      3.0012
_cell_volume                     1729.52(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12702
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blue'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                4690
_reflns_number_total             7179
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg201271p_si_002.cif
_cod_data_source_block           6-CoCl2{HL'}2_2CH2Cl2_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4502966