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_7012615
_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            'C113 H101 Cl4 Mn9 N2 O37'
_chemical_formula_weight         2715.22
_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                82.629(7)
_cell_angle_beta                 78.476(6)
_cell_angle_gamma                79.163(6)
_cell_formula_units_Z            2
_cell_length_a                   16.999(5)
_cell_length_b                   17.190(5)
_cell_length_c                   20.444(6)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.27
_cell_volume                     5724(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1382
_diffrn_reflns_av_sigmaI/netI    0.3673
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29874
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         19870
_refine_ls_number_restraints     1370
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                6641
_reflns_number_total             19870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212347a.txt
_cod_data_source_block           s1069m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        5723(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7012615