Crystal structure of the one-dimensional coordination polymer formed by the macrocyclic [Ni(cyclam)]^2+^ cation and the dianion of diphenylsilanediylbis(4-benzoic acid)
Gavrish, Sergey P.; Shova, Sergiu; Cazacu, Maria; Lampeka, Yaroslaw D.; Acta Crystallographica Section E 76 (2020) 929–932; doi:10.1107/S2056989020006544

data_2243407
_publ_section_title
;
 Crystal structure of the one-dimensional coordination polymer formed by
 the macrocyclic [Ni(cyclam)]^2+^ cation and the dianion of
 diphenylsilanediylbis(4-benzoic acid)
;
_journal_coeditor_code           HB7914
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              929
_journal_page_last               932
_journal_paper_doi               10.1107/S2056989020006544
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni (C26 H18 O4 Si) (C10 H24 N4)], 1.5H2 O'
_chemical_formula_moiety         'C72 H84 N8 Ni2 O8 Si2, 3(H2 O)'
_chemical_formula_sum            'C72 H90 N8 Ni2 O11 Si2'
_chemical_formula_weight         1417.11
_chemical_name_systematic
;<i>catena</i>-Poly[[[(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)nickel(II)]-\m-4,4'-(diphenylsilanediyl)dibenzoato-\k^2^<i>O</i>:<i>O</i>']
sesquihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.161(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.390(4)
_cell_length_b                   7.3865(10)
_cell_length_c                   18.2424(16)
_cell_measurement_reflns_used    1577
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.4772
_cell_measurement_theta_min      2.5797
_cell_volume                     3386.6(8)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.522
_diffrn_reflns_theta_min         2.584
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014),
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0427P)^2^+4.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                2512
_reflns_number_total             3926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7914sup1.cif
_cod_data_source_block           I
_cod_database_code               2243407
_cod_database_fobs_code 2243407