Crystal structure and Hirshfeld surface analysis of poly[[bis[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium] 4.8-hydrate]
Plutenko, Maksym O.; Haukka, Matti; Husak, Alina O.; Iskenderov, Turganbay S.; Mulloev, Nurullo U.; Acta Crystallographica Section E 77 (2021) 298–304; doi:10.1107/S205698902100205X

data_2243760
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 poly[[bis[\m~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium]
 4.8-hydrate]
;
_journal_coeditor_code           WM5595
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              298
_journal_page_last               304
_journal_paper_doi               10.1107/S205698902100205X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[K4 Ni2 (C7 H6 N4 O7)2], 4.8H2 O'
_chemical_formula_moiety         'C14 H12 K4 N8 Ni2 O14, 4.8H2 O'
_chemical_formula_sum            'C14 H21.61 K4 N8 Ni2 O18.81'
_chemical_formula_weight         876.66
_chemical_name_systematic
'Poly[[bis[\m~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium] 4.8-hydrate]'
_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
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0694(3)
_cell_length_b                   16.9659(3)
_cell_length_c                   22.1920(4)
_cell_measurement_reflns_used    18674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     5673.74(18)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51429
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.178
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_T_max  0.6534
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.231
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+9.9285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                7371
_reflns_number_total             8287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5595sup1.cif
_cod_data_source_block           I
_cod_database_code               2243760
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.653
_shelx_hkl_checksum              52942
_shelx_res_checksum              24363
_cod_database_fobs_code 2243760