Syntheses and crystal structures of the one-dimensional coordination polymers formed by [Ni(cyclam)]^2+^ cations and 1,3-bis(3-carboxypropyl)tetramethyldisiloxane anions in different degrees of deprotonation
Gavrish, Sergey P.; Shova, Sergiu; Cazacu, Maria; Dascalu, Mihaela; Lampeka, Yaroslaw D.; Acta Crystallographica Section E 76 (2020) 446–451; doi:10.1107/S2056989020002327

data_2243346
_publ_section_title
;
 Syntheses and crystal structures of the one-dimensional coordination
 polymers formed by [Ni(cyclam)]^2+^ cations and
 1,3-bis(3-carboxypropyl)tetramethyldisiloxane anions in different degrees
 of deprotonation
;
_journal_coeditor_code           HB7892
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              446
_journal_page_last               451
_journal_paper_doi               10.1107/S2056989020002327
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni (C10 H24 O5 Si2) (C12 H24 N4)]'
_chemical_formula_moiety         'C22 H48 N4 Ni O5 Si2'
_chemical_formula_sum            'C22 H48 N4 Ni O5 Si2'
_chemical_formula_weight         563.53
_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-1,3-bis(3-carboxylatopropyl)tetramethyldisiloxane-\k^2^<i>O</i>:<i>O</i>']
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.033(5)
_cell_length_b                   12.877(10)
_cell_length_c                   9.028(3)
_cell_measurement_reflns_used    468
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      23.0420
_cell_measurement_theta_min      2.1940
_cell_volume                     1485.7(14)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR2008  (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.040
_diffrn_reflns_av_unetI/netI     0.1246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3957
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2499
_reflns_number_total             3957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7892sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1485.7(13)
_cod_database_code               2243346
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.963
_cod_database_fobs_code 2243346