Novel octanuclear and enneanuclear manganese clusters with carboxylate and pyrimidine ligands
Brechin, Euan K.; Christou, George; Soler, Monica; Helliwell, Madeleine; Teat, Simon J.; Dalton Transactions  (2003) 513–; doi:10.1039/b212347a

data_7012614
_publ_section_title
;
 Novel octanuclear and enneanuclear manganese clusters with carboxylate
 and pyrimidine ligands
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              513
_journal_paper_doi               10.1039/b212347a
_journal_year                    2003
_chemical_formula_sum            'C52 H76 Cl12 Mn8 N6 O32'
_chemical_formula_weight         2162.10
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.988(2)
_cell_angle_beta                 71.912(2)
_cell_angle_gamma                79.640(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3843(8)
_cell_length_b                   15.5276(12)
_cell_length_c                   15.7421(12)
_cell_measurement_reflns_used    11510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.41
_cell_volume                     2128.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6881
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17147
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1476P)^2^+3.1557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                6430
_reflns_number_total             8620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b212347a.txt
_cod_data_source_block           ekb32
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012614