Emissive {Mn4IIICa} Clusters with Square Pyramidal Topologies: Syntheses and Structural, Spectroscopic, and Physicochemical Characterization
Alaimo, Alysha A.; Takahashi, Daisuke; Cunha-Silva, Luís; Christou, George; Stamatatos, Theocharis C.; Inorganic chemistry 54 (2014) 2137–; doi:10.1021/ic502492x

data_4341797
_publ_section_title
;
 Emissive {Mn4IIICa} Clusters with Square Pyramidal Topologies: Syntheses
 and Structural, Spectroscopic, and Physicochemical Characterization
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2137
_journal_paper_doi               10.1021/ic502492x
_journal_volume                  54
_journal_year                    2014
_chemical_formula_moiety
'C192 H104 Ca2 Mn8 N8 O40, 4(C6 H16 N), 10(C H2 Cl2)'
_chemical_formula_sum            'C226 H188 Ca2 Cl20 Mn8 N12 O40'
_chemical_formula_weight         4940.56
_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_date             '03 October 2014'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                110.6200(10)
_cell_angle_beta                 94.8710(10)
_cell_angle_gamma                94.2140(10)
_cell_formula_units_Z            1
_cell_length_a                   16.5865(2)
_cell_length_b                   17.4560(2)
_cell_length_c                   19.3789(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5200.18(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68239
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54493
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9409
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         16954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1645P)^2^+10.9089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2362
_reflns_number_gt                15587
_reflns_number_total             16954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502492x_si_002.cif
_cod_data_source_block           aa75a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341794--4341797.cif.
;
_cod_database_code               4341797