Poly[[(μ3-adamantane-1,3-dicarboxylato)aqua[μ-N-(pyridin-3-yl)isonicotinamide]nickel(II)] monohydrate], a layered coordination polymer with (4,4) topology
Travis, Jamelah Z.; LaDuca, Robert L.; IUCrData 8 (2023) x230758–; doi:10.1107/S2414314623007587

data_1569852
_publ_section_title
;
 Poly[[(\m3-adamantane-1,3-dicarboxylato)aqua[\m-N-(pyridin-3-yl)isonicotinamide]nickel(II)]
 monohydrate], a layered coordination polymer with (4,4) topology
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230758
_journal_paper_doi               10.1107/S2414314623007587
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
'[Ni (C12 H14 O4) (C11 H9 N3 O) (H2 O)], H2 O'
_chemical_formula_moiety         'C23 H25 N3 Ni O6, H2 O'
_chemical_formula_sum            'C23 H27 N3 Ni O7'
_chemical_formula_weight         516.18
_chemical_name_systematic
'Poly[[(\m~3~-adamantane-1,3-dicarboxylato)aqua[\m-<i>N</i>-(pyridin-3-yl)isonicotinamide]nickel(II)] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                113.462(4)
_cell_angle_beta                 109.626(4)
_cell_angle_gamma                96.053(4)
_cell_formula_units_Z            2
_cell_length_a                   10.718(4)
_cell_length_b                   10.933(3)
_cell_length_c                   11.586(3)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.19
_cell_volume                     1127.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
COSMO (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
CrystalMakerX (Palmer, 2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12251
_diffrn_reflns_theta_full        25.530
_diffrn_reflns_theta_max         25.530
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0620P)^2^+0.5423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3363
_reflns_number_total             4169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4062.cif
_cod_data_source_block           I
_cod_database_code               1569852
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.850
_shelx_hkl_checksum              84233
_shelx_res_checksum              6675