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_7012613
_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            'C52.5 H41.5 Cl2 Mn4.5 N2 O17.5'
_chemical_formula_weight         1298.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.060(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.691(5)
_cell_length_b                   24.076(6)
_cell_length_c                   25.499(7)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.73
_cell_measurement_theta_min      2.19
_cell_volume                     10845(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_av_sigmaI/netI    0.3011
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33870
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.654
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.654
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                4639
_reflns_number_total             12691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212347a.txt
_cod_data_source_block           s1025m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C52.50 H41.50 Cl2 Mn4.50 N2 O17.50'
_cod_database_code               7012613