Crystals in Which Some Metal Atoms are More Equal Than Others: Inequalities From Crystal Packing and Their Spectroscopic/Magnetic Consequences
Michael Nippe; Jingfang Wang; Eckhard Bill; Håkon Hope; Naresh S. Dalal; John F. Berry; Journal of the American Chemical Society 132 (2010) 14261–14272; doi:10.1021/ja106510g

data_4103230
_publ_contact_author_address
;Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John F. Berry'
_publ_contact_author_phone       809-608-262-7534
_publ_section_title
;
 Crystals in Which Some Metal Atoms are More Equal Than Others:
 Inequalities From Crystal Packing and Their Spectroscopic/Magnetic
 Consequences
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14261
_journal_page_last               14272
_journal_paper_doi               10.1021/ja106510g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C40 H32 N12 Cr2 Fe Cl2, C H2 Cl2'
_chemical_formula_sum            'C41 H34 Cl4 Cr2 Fe N12'
_chemical_formula_weight         996.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 90.000(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3147(6)
_cell_length_b                   14.0739(8)
_cell_length_c                   12.8472(7)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    12(2)
_cell_measurement_theta_max      32.9423
_cell_measurement_theta_min      2.8001
_cell_volume                     2045.81(19)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      12(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30743
_diffrn_reflns_theta_full        33.12
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.6964
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         14214
_refine_ls_number_restraints     428
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                14047
_reflns_number_total             14214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106510g_si_002_1.cif
_cod_data_source_block           compound1(12K)
_cod_database_code               4103230