A novel pentamanganese(II) cluster produced by a controlled self assembly process; an exact match between the coordination algorithm of the metals and the ligand binding site arrangement
Matthews, Craig J.; Xu, Zhiqiang; Mandal, Sanat K.; Thompson, Laurence K.; Biradha, Kumar; Poirier, Karen; Zaworotko, Michael J.; Chemical Communications  (1999) 347–; doi:10.1039/a808970a

data_7110413
_publ_section_title
;
 A novel pentamanganese(II) cluster produced by a controlled self assembly
 process; an exact match between the coordination algorithm of the metals
 and the ligand binding site arrangement
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              347
_journal_paper_doi               10.1039/a808970a
_journal_year                    1999
_chemical_formula_sum            'C75.5 H76 Cl4 Mn5 N30 O26.5'
_chemical_formula_weight         2248.17
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                85.3696(9)
_cell_angle_beta                 74.1679(10)
_cell_angle_gamma                74.3330(9)
_cell_formula_units_Z            2
_cell_length_a                   13.3249(7)
_cell_length_b                   18.8617(9)
_cell_length_c                   20.9513(10)
_cell_measurement_temperature    193(2)
_cell_volume                     4877.6(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Siemens SHELXTL PC'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'CCD Area detector'
_diffrn_measurement_method       SMART
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12481
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       Plates
_exptl_crystal_F_000             2294
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         11531
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.469
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_obs          0.0637
_refine_ls_shift/esd_max         1.613
_refine_ls_shift/esd_mean        0.309
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.7700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2247
_refine_ls_wR_factor_obs         0.1473
_reflns_number_observed          8580
_reflns_number_total             12481
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808970asup1.cif
_cod_data_source_block           CJM07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.7700P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.7700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110413