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_4341796
_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
'C102 H64 Ca Mn4 N6 O26, 5(C6 H16 N), Cl O4, 2(C H2 Cl2) '
_chemical_formula_sum            'C134 H148 Ca Cl5 Mn4 N11 O30'
_chemical_formula_weight         2829.72
_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_date             '06 October 2014'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.206(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7076(12)
_cell_length_b                   29.524(2)
_cell_length_c                   31.846(2)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.51
_cell_volume                     13564.8(17)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            168834
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1691
_refine_ls_number_reflns         23889
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0969
_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^)+(0.0604P)^2^+94.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                18359
_reflns_number_total             23889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502492x_si_002.cif
_cod_data_source_block           aa36bsr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4341796