Crystal structures of two dimeric nickel diphenylacetate complexes
Nikiforov, A. A.; Blinou, D. O.; Dubrov, E. N.; Panina, N. S.; Ponyaev, A. I.; Gurzhiy, V. V.; Eremin, A. V.; Fischer, A. I.; Acta Crystallographica Section E 75 (2019) 1768–1773; doi:10.1107/S2056989019014063

data_2243164
_publ_section_title
;
 Crystal structures of two dimeric nickel diphenylacetate complexes
;
_journal_coeditor_code           SU5519
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1768
_journal_page_last               1773
_journal_paper_doi               10.1107/S2056989019014063
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Ni2 (C14 H11 O2)4 (C10 H8 N2)2 (H2 O)], 2.5C2 H3 N, C14 H12 O2'
_chemical_formula_moiety         'C76 H62 N4 Ni2 O9, C14 H12 O2, 2.5(C2 H3 N)'
_chemical_formula_sum            'C95 H81.5 N6.5 Ni2 O11'
_chemical_formula_weight         1607.58
_chemical_name_systematic
;
\m-Aqua-\k^2^<i>O</i>:<i>O</i>-di-\m-diphenylacetato-\k^4^<i>O</i>:<i>O</i>'-\
bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(diphenylacetato-\k<i>O</i>)\
nickel(II)]--acetonitrile--diphenylacetic acid (1/2.5/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.462(2)
_cell_angle_beta                 69.631(2)
_cell_angle_gamma                64.726(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6064(3)
_cell_length_b                   17.7440(4)
_cell_length_c                   17.9143(4)
_cell_measurement_reflns_used    31385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7240
_cell_measurement_theta_min      2.6050
_cell_volume                     4103.17(17)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlis PRO  (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and DIAMOND (Brandenburg,
2012)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52698
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         2.697
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       prism
_exptl_crystal_F_000             1682
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         15557
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0489P)^2^+1.9174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                13874
_reflns_number_total             15557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5519sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        4103.17(18)
_cod_original_formula_sum        'C95 H81.50 N6.50 Ni2 O11'
_cod_database_code               2243164
_cod_database_fobs_code 2243164