A new one-dimensional Ni^II^ coordination polymer with a two-dimensional supramolecular architecture
Zhong, Kai-Long; Acta Crystallographica Section E 73 (2017) 192–195; doi:10.1107/S2056989017000470

data_2242016
_publ_section_title
;
 A new one-dimensional Ni^II^ coordination polymer with a two-dimensional
 supramolecular architecture
;
_journal_coeditor_code           ZL2688
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              192
_journal_page_last               195
_journal_paper_doi               10.1107/S2056989017000470
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ni (S O4) (C18 H18 N6) (C2 H6 O2)0.5 (H2 O)], C2 H6 O2, H2 O'
_chemical_formula_moiety         'C19 H23 N6 Ni O6 S, C2 H6 O2, H2 O'
_chemical_formula_sum            'C21 H31 N6 Ni O9 S'
_chemical_formula_weight         602.29
_chemical_name_systematic
;<i>catena</i>-Poly[[aqua(sulfato-\k<i>O</i>)hemi(\m-ethane-1,2-diol-\k^2^<i>O</i>:<i>O</i>')[\m~3~-1,3,5-tris(1<i>H</i>-imidazol-1-ylmethyl)benzene-\k^3^<i>N</i>^3^,<i>N</i>^3'^,<i>N</i>^3''^]nickel(II)]
ethane-1,2-diol monosolvate 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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                83.9220(10)
_cell_angle_beta                 77.8290(10)
_cell_angle_gamma                74.0640(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6910(4)
_cell_length_b                   11.7296(5)
_cell_length_c                   13.1200(6)
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.62
_cell_volume                     1255.53(10)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2007)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10288
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Jacobson, 1998)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0339P)^2^+0.5937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                5102
_reflns_number_total             5701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2688sup1.cif
_cod_data_source_block           I
_cod_database_code               2242016
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   1.000
_shelx_hkl_checksum              54227
_shelx_res_checksum              56675
_cod_database_fobs_code 2242016