Crystal structure of catena-bis(m-dicyanamido)-bis[2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide-kN)- zinc(II) — 2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide (1:2), Zn(C12H16N3O2)2(C2N3)2 · 2C52H64N18O8
Fu-Yu Wang; Shu-Fang Lou; Shi-Kun Hai; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 107–; doi:

data_8103324
_publ_section_title
;
 Crystal structure of
 catena-bis(m-dicyanamido)-bis[2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide-kN)-
 zinc(II) --- 2-(4-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide
 (1:2), Zn(C12H16N3O2)2(C2N3)2 &#x00B7; 2C52H64N18O8
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              107
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C52 H64 N18 O8 Zn'
_chemical_formula_weight         1134.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.9020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.8251(17)
_cell_length_b                   7.3268(7)
_cell_length_c                   21.182(2)
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.92
_cell_volume                     2762.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16631
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.8526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.9037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                3782
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3661.cff
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2762.9(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8103324