The crystal structure of bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenol]nickel(II) bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenolato]nickel(II) bis(perchlorate) methanol monosolvate, a structure containing strong inter-species hydrogen bonds
Okeke, Ugochukwu; Otchere, Raymond; Gultneh, Yilma; Butcher, Ray J.; Acta Crystallographica Section E 74 (2018) 1121–1125; doi:10.1107/S2056989018010277

data_2242566
_publ_section_title
;
 The crystal structure of
 bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenol]nickel(II)
 bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenolato]nickel(II)
 bis(perchlorate) methanol monosolvate, a structure containing strong
 inter-species hydrogen bonds
;
_journal_coeditor_code           LH5876
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1121
_journal_page_last               1125
_journal_paper_doi               10.1107/S2056989018010277
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
[Ni (C14 H12 Br N2 O)2] [Ni (C14 H13 Br N2 O)2] (Cl O4)2, C H4 O
;
_chemical_formula_moiety
;
C28 H24 Br2 N4 Ni O2, C28 H26 Br2 N4 Ni O2, 2(Cl O4), C H4 O
;
_chemical_formula_sum            'C57 H54 Br4 Cl2 N8 Ni2 O13'
_chemical_formula_weight         1567.04
_chemical_name_systematic
'Bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenol]nickel(II) bis[(<i>E</i>)-4-bromo-2-({[2-(pyridin-2-yl)ethyl]imino}methyl)phenolato]nickel(II) bis(perchlorate) methanol monosolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.103(5)
_cell_length_b                   17.414(4)
_cell_length_c                   19.053(5)
_cell_measurement_reflns_used    4627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.342
_cell_measurement_theta_min      2.433
_cell_volume                     6338(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6170
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.536
_diffrn_reflns_theta_min         1.582
_exptl_absorpt_coefficient_mu    3.267
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'transparent light olive-green'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       prism
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0767P)^2^+9.3718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3693
_reflns_number_total             6170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5876sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6339(3)
_cod_database_code               2242566
_cod_database_fobs_code          2242566
_shelx_hkl_checksum              92191
_shelx_res_checksum              12766