Poly[tris{μ-2-[(dimethylamino)methyl]imidazolato-κ^3^<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^}(nitrato-κ<i>O</i>)dizinc(II)]
Kuramoto, Takahiro; Sadakiyo, Masaaki; Yamauchi, Miho; IUCrData 1 (2016) x161626–; doi:10.1107/S2414314616016266

data_1544313
_publ_section_title
;
 Poly[tris{\m-2-[(dimethylamino)methyl]imidazolato-\k^3^<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^}(nitrato-\k<i>O</i>)dizinc(II)]
;
_journal_coeditor_code           WM4025
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161626
_journal_paper_doi               10.1107/S2414314616016266
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn2 (C6 H10 N3)3 (N O3)]'
_chemical_formula_moiety         'C18 H30 N10 O3 Zn2'
_chemical_formula_sum            'C18 H30 N10 O3 Zn2'
_chemical_formula_weight         565.26
_chemical_name_systematic
Poly[tris{\m-2-[(dimethylamino)methyl]imidazolato-\k^3^<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^}(nitrato-\k<i>O</i>)dizinc(II)]
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.2437(8)
_cell_length_b                   9.2437(8)
_cell_length_c                   47.683(4)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.54
_cell_volume                     3528.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Kabuto et al., 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla et al., 2003)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            21198
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.8189
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.259
_refine_ls_abs_structure_details
;
Flack (1983), 2004 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+1.2071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                5595
_reflns_number_total             5835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1544313
_cod_database_fobs_code 1544313