Preparation and properties of [NH2Et2][Mn10(OH)3(phth)9(bpy)6], a new decanuclear Mn(ii) compound with a variety of phthalate binding modes
Cañada-Vilalta, Cristina; Pink, Maren; Christou, George; Dalton Transactions  (2003) 1121–; doi:10.1039/b209237a

data_7012250
_publ_section_title
;
 Preparation and properties of [NH2Et2][Mn10(OH)3(phth)9(bpy)6], a new
 decanuclear Mn(ii) compound with a variety of phthalate binding modes
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_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1121
_journal_paper_doi               10.1039/b209237a
_journal_year                    2003
_chemical_formula_moiety
'C132 H87 Mn10 N12 O39, C4 H12 N, 9 (C2 H3 N), 0.5 (H2 O)'
_chemical_formula_sum            'C154 H127 Mn10 N22 O39.5'
_chemical_formula_weight         3467.18
_chemical_name_systematic
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? 
;
_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_method           SHELXL-97
_cell_angle_alpha                74.9520(10)
_cell_angle_beta                 80.3480(10)
_cell_angle_gamma                69.1820(10)
_cell_formula_units_Z            2
_cell_length_a                   15.0082(14)
_cell_length_b                   17.4074(16)
_cell_length_c                   33.082(3)
_cell_measurement_reflns_used    7880
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      7.58
_cell_volume                     7774.3(12)
_computing_cell_refinement       'SAINT (Bruker, current version)'
_computing_data_collection       'SMART (Bruker, current version)'
_computing_data_reduction        'SAINT (Bruker, current version)'
_computing_molecular_graphics    'SHELXTL (Bruker), XTEL (Local Library)'
_computing_publication_material  'SHELXTL (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
'0.30 degree frames measured for 90 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       \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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            53898
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         7.53
_diffrn_standards_interval_time  2727
_diffrn_standards_number         553
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3542
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1913
_refine_ls_number_reflns         26487
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0852P)^2^+24.3501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                19613
_reflns_number_total             26487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209237a.txt
_cod_data_source_block           02002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C154 H127 Mn10 N22 O39.50'
_cod_database_code               7012250