Magnetic properties and stability of negatively charged doubly bonded C1202− dimers
Konarev, Dmitri V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; New Journal of Chemistry 35 (2011) 1829–; doi:10.1039/c1nj20074g

data_7052697
_publ_section_title
;
 Magnetic properties and stability of negatively charged doubly bonded
 C1202&#x2212; dimers
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1829
_journal_paper_doi               10.1039/c1nj20074g
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety
'(C120), 2(C7 H15 N2), 2(C48 H36 N4 O4 Zn1), 2.15 (C6 H4 CL2), 1.85(C7 H5 N)'
_chemical_formula_sum            'C255.85 H119.85 Cl4.3 N13.85 O8 Zn2'
_chemical_formula_weight         3798.82
_chemical_name_systematic
;
?
;
_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
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.963(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8523(12)
_cell_length_b                   24.2553(11)
_cell_length_c                   25.6268(13)
_cell_measurement_reflns_used    22844
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2822
_cell_measurement_theta_min      2.5595
_cell_volume                     8453.3(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'WinGX (L.J. Farrugia, 1999)'
_computing_publication_material  'WinGX (L.J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
1 omega 31.00 89.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 75.0000 120.0000 0.0000 0.0000 58

2 omega -64.00 -11.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -45.0000 240.0000 0.0000 0.0000 53

3 omega -66.00 -10.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -75.0000 0.0000 0.0000 0.0000 56

4 omega -23.00 34.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 75.0000 120.0000 0.0000 0.0000 57

5 omega 4.00 43.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -75.0000 240.0000 0.0000 0.0000 39

6 omega 8.00 37.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -45.0000 240.0000 0.0000 0.0000 29

7 omega -13.00 32.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 10.7196 -75.0000 0.0000 0.0000 0.0000 45

;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Ruby (Gemini Mo)'
_diffrn_orient_matrix_UB_11      0.0496823744
_diffrn_orient_matrix_UB_12      -0.0093479487
_diffrn_orient_matrix_UB_13      0.0055465548
_diffrn_orient_matrix_UB_21      0.0028289577
_diffrn_orient_matrix_UB_22      0.0040613465
_diffrn_orient_matrix_UB_23      -0.0271373555
_diffrn_orient_matrix_UB_31      0.0161078917
_diffrn_orient_matrix_UB_32      0.0276740060
_diffrn_orient_matrix_UB_33      0.0059213682
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63243
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3898
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1739
_refine_ls_number_reflns         17592
_refine_ls_number_restraints     1667
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+35.7296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                12132
_reflns_number_total             17592
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1nj20074g.txt
_cod_data_source_block           pi-dimer_no2_at_120K
_cod_database_code               7052697