Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes
Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S205252061900636X

data_2108421
_publ_section_title
;
 Influence of ligand positional isomerism on the molecular and
 supramolecular structures of cobalt(II)-phenylimidazole complexes
;
_journal_coeditor_code           AW5026SUP1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252061900636X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C18 H16 Co I2 N4'
_chemical_formula_sum            'C18 H16 Co I2 N4'
_chemical_formula_weight         601.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.448(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5817(4)
_cell_length_b                   18.6250(10)
_cell_length_c                   14.2346(11)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5594
_cell_measurement_theta_min      2.9369
_cell_volume                     1976.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
PLATON (Spek, 2011); MERCURY (Bruno et al. 2002);
DIAMOND (Brandenburg, 2014); X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.989
_diffrn_measurement_device_type
'Agilent Technologies 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  0.0217
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.943
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.5775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1949
_reflns_number_total             2136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5026sup1.cif
_cod_data_source_block           2
_cod_database_code               2108421
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              53145
_shelx_hkl_checksum              4361
_cod_database_fobs_code 2108421