Poly[[(μ3-adamantane-1,3-diacetato)[μ-N-(pyridin-3-yl)isonicotinamide]nickel(II)] monohydrate], a layered coordination polymer with triangular (3,6) topology
Travis, Jamelah Z.; LaDuca, Robert L.; IUCrData 8 (2023) x230869–; doi:10.1107/S2414314623008696

data_1570053
_publ_section_title
;
 Poly[[(\m3-adamantane-1,3-diacetato)[\m-N-(pyridin-3-yl)isonicotinamide]nickel(II)]
 monohydrate], a layered coordination polymer with triangular (3,6)
 topology
;
_journal_coeditor_code           BH4079
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230869
_journal_paper_doi               10.1107/S2414314623008696
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C14 H18 O4) (C11 H9 N3 O)], H2 O'
_chemical_formula_moiety         'C25 H27 N3 Ni O5, H2 O'
_chemical_formula_sum            'C25 H29 N3 Ni O6'
_chemical_formula_weight         526.22
_chemical_name_systematic
'Poly[[(\m~3~-adamantane-1,3-diacetato)[\m-<i>N</i>-(pyridin-3-yl)isonicotinamide]nickel(II)] monohydrate],'
_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
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.789(3)
_cell_length_b                   9.5494(12)
_cell_length_c                   22.200(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.50
_cell_volume                     4619.2(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71364
_diffrn_reflns_theta_full        25.328
_diffrn_reflns_theta_max         25.328
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'sealed tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+4.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                3175
_reflns_number_total             4216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4079.cif
_cod_data_source_block           I
_cod_original_cell_volume        4619.2(10)
_cod_database_code               1570053
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              77394
_shelx_res_checksum              34527