Dianion and Monoanion Ligation of 1,4-Diaza-1,3-butadiene to Barium, Strontium, and Calcium
Panda, Tarun K.; Kaneko, Hiroshi; Michel, Olaf; Pal, Kuntal; Tsurugi, Hayato; Törnroos, Karl W.; Anwander, Reiner; Mashima, Kazushi; Organometallics 31 (2012) 3178–; doi:10.1021/om300054h

data_4078038
_publ_section_title
;
 Dianion and Monoanion Ligation of 1,4-Diaza-1,3-butadiene to Barium,
 Strontium, and Calcium
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3178
_journal_paper_doi               10.1021/om300054h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C84 H136 Ba2 I2 K2 N4 O8'
_chemical_formula_sum            'C84 H136 Ba2 I2 K2 N4 O8'
_chemical_formula_weight         1936.63
_chemical_name_common            complex-2
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 94.277(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.789(5)
_cell_length_b                   20.362(5)
_cell_length_c                   17.377(5)
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      3.09
_cell_volume                     4513(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004))'
_computing_molecular_graphics    ORTEP32
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91068
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         13659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0741
_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^)+(0.1156P)^2^+2.5955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                8613
_reflns_number_total             13659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300054h_si_002.cif
_cod_data_source_block           complex-2
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4078038