A 2D coordination polymer assembled from a nickel(II) tetraazamacrocyclic cation and 4,4'-(dimethylsilanediyl)diphthalate(3‒) linker
Gavrish, Sergey P.; Shova, Sergiu; Cazacu, Maria; Lampeka, Yaroslaw D.; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620005008

data_2022088
_publ_section_title
;
 A 2D coordination polymer assembled from a nickel(II) tetraazamacrocyclic
 cation and 4,4'-(dimethylsilanediyl)diphthalate(3--) linker
;
_journal_coeditor_code           QF3038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620005008
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Ni3 (C18 H13 O8 Si)2 (C10 H24 N4)3], 4C H4 O'
_chemical_formula_moiety         'C66 H98 N12 Ni3 O16 Si2, 4C H4 O'
_chemical_formula_sum            'C70 H114 N12 Ni3 O20 Si2'
_chemical_formula_weight         1676.04
_chemical_name_systematic
;Poly[[bis{\m~3~-4-[(4-carboxy-3-carboxylatophenyl)dimethylsilyl]benzene-1,2-dicarboxylato-\k^3^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^3'^}-tris(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)trinickel(II)]
methanol tetrasolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.895(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5400(7)
_cell_length_b                   14.0473(6)
_cell_length_c                   22.0478(12)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.3050
_cell_measurement_theta_min      1.8930
_cell_volume                     4087.7(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRP (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0379P)^2^+4.0667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                5410
_reflns_number_total             8041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3038sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022088
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              40710
_shelx_res_checksum              82374
_cod_database_fobs_code 2022088