Bis{2,6-bis[(<i>E</i>)-(4-fluorobenzylimino)methyl]pyridine}nickel(II) dinitrate dihydrate
Johnson, Corey R.; Basaran, Ismet; Rhaman, Md Mhahabubur; Powell, Douglas R.; Hossain, Md. Alamgir; IUCrData 4 (2019) x191688–; doi:10.1107/S2414314619016882

data_1556702
_publ_section_title
;
 Bis{2,6-bis[(<i>E</i>)-(4-fluorobenzylimino)methyl]pyridine}nickel(II)
 dinitrate dihydrate
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x191688
_journal_paper_doi               10.1107/S2414314619016882
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Ni (C21 H17 F2 N3)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C42 H34 F4 N6 Ni 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C42 H38 F4 N8 Ni O8'
_chemical_formula_weight         917.51
_chemical_name_systematic
;
Bis{2,6-bis[(<i>E</i>)-(4-fluorobenzylimino)methyl]pyridine}nickel(II)
dinitrate dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0353(13)
_cell_length_b                   18.7759(14)
_cell_length_c                   25.4659(18)
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.27
_cell_volume                     8145.3(10)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            161343
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            bluish_black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+7.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                7462
_reflns_number_total             8675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4117sup1.cif
_cod_data_source_block           I
_cod_database_code               1556702
_cod_database_fobs_code          1556702
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              3518
_shelx_res_checksum              80581