Molecular Structures of Carbonyl-Linked Bis(dioxolene) Complexes: Can a Carbonyl Group Act as an Effective Ferromagnetic Coupler?
David A. Shultz; Scot H. Bodnar; R. Krishna Kumar; Hyoyoung Lee; Jeff W. Kampf; Inorganic Chemistry 40 (2001) 546–549; doi:10.1021/ic000956a

data_4319208
_publ_section_title
;
 Molecular Structures of Carbonyl-Linked Bis(dioxolene) Complexes: Can a
 Carbonyl Group Act as an Effective Ferromagnetic Coupler?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              546
_journal_page_last               549
_journal_paper_doi               10.1021/ic000956a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C101 H120 B2 N12 O6 Zn2'
_chemical_formula_weight         1750.45
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.6910(10)
_cell_angle_beta                 91.8560(10)
_cell_angle_gamma                109.0190(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6624(2)
_cell_length_b                   13.80920(10)
_cell_length_c                   26.62340(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      1.54
_cell_volume                     4703.15(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1435
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34864
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1854
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00034(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         14175
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+15.8468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                8221
_reflns_number_total             14175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000956a_2.cif
_cod_data_source_block           ncs81((TpCum,MeZn)21-H)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4703.15(8)
_cod_database_code               4319208