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_2243163
_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 (C5 H5 N)4 (H2 O)]'
_chemical_formula_moiety         'C76 H66 N4 Ni2 O9'
_chemical_formula_sum            'C76 H66 N4 Ni2 O9'
_chemical_formula_weight         1296.74
_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[(diphenylacetato-\k<i>O</i>)bis(pyridine-\k<i>N</i>)nickel(II)]
_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                82.6960(10)
_cell_angle_beta                 80.0020(10)
_cell_angle_gamma                80.7840(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2138(2)
_cell_length_b                   14.1981(2)
_cell_length_c                   17.5370(2)
_cell_measurement_reflns_used    25598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.9860
_cell_measurement_theta_min      2.5430
_cell_volume                     3181.60(8)
_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 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'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  0.0311
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35511
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.439
_refine_ls_extinction_coef       0.00100(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2018/3; Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         11971
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0414P)^2^+1.5925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                11154
_reflns_number_total             11971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5519sup1.cif
_cod_data_source_block           1
_cod_database_code               2243163
_cod_database_fobs_code          2243163