Heptanuclear and Decanuclear Manganese Complexes with the Anion of 2-Hydroxymethylpyridine
Nicholas C. Harden; Milissa A. Bolcar; Wolfgang Wernsdorfer; Khalil A. Abboud; William E. Streib; George Christou; Inorganic Chemistry 42 (2003) 7067–7076; doi:10.1021/ic0348906

data_4312441
_publ_section_title
;
 Heptanuclear and Decanuclear Manganese Complexes with the Anion of
 2-Hydroxymethylpyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7067
_journal_page_last               7076
_journal_paper_doi               10.1021/ic0348906
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C84 H106 Cl24 Mn10 N10 O48'
_chemical_formula_weight         3424.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                113.574(12)
_cell_angle_beta                 108.798(13)
_cell_angle_gamma                86.299(15)
_cell_formula_units_Z            1
_cell_length_a                   15.772(4)
_cell_length_b                   16.817(4)
_cell_length_c                   14.237(3)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      16.28
_cell_measurement_theta_min      10.64
_cell_volume                     3267.4(14)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      101.15
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            18114
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.5065
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.106E-6
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.985
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.1839
_refine_ls_shift/su_max          0.3755
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0826
_reflns_number_total             4
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0348906si20030728_011142_1.cif
_cod_data_source_block           Mn10_complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-172' was changed to '101.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-172' was changed
to '101.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4312441