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_4103233
_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 Cl2 Mn Mo2 N12, C4 H10 O'
_chemical_formula_sum            'C44 H42 Cl2 Mn Mo2 N12 O'
_chemical_formula_weight         1072.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.676(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.255(3)
_cell_length_b                   15.817(3)
_cell_length_c                   17.080(3)
_cell_measurement_reflns_used    5759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1198
_cell_measurement_theta_min      2.2760
_cell_volume                     4341.1(14)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56715
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.8493
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.797
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0570P)^2^+12.4101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                8108
_reflns_number_total             10756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106510g_si_002_4.cif
_cod_data_source_block           compound3(100K)
_cod_original_cell_volume        4341.2(13)
_cod_database_code               4103233