A 1-D coordination polymer based on a Mn40 octagonal super-structure
Maria Manoli; Ross Inglis; Manolis J. Manos; Giannis S. Papaefstathiou; Euan K. Brechin; Anastasios J. Tasiopoulos; Chemical communications (Cambridge, England) 49 (2013) 1061–1063; doi:10.1039/c2cc36412c

data_7108802
_publ_section_title
;
 A 1-D coordination polymer based on a Mn40 octagonal super-structure
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1039/c2cc36412c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C110 H121 Br3 Mn21 N13 O66, C8 H20 N, 10(C2 H3 N), H2 O, Br0.50, Br0.50, Br0.50, 0.5(Br)'
_chemical_formula_sum            'C138 H173 Br5 Mn21 N24 O67'
_chemical_formula_weight         4793.29
_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-97
_cell_angle_alpha                111.986(3)
_cell_angle_beta                 91.140(3)
_cell_angle_gamma                109.790(3)
_cell_formula_units_Z            2
_cell_length_a                   18.5805(7)
_cell_length_b                   22.1360(7)
_cell_length_c                   27.3338(10)
_cell_measurement_reflns_used    13734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0314
_cell_measurement_theta_min      2.9465
_cell_volume                     9669.5(7)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             4810
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The disordered solvents (10 CH3CN, 1 H2O) removed by SQUEEZE
were included in the reported formula, molecular weight, F000,
density etc.
;
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2069
_refine_ls_number_reflns         33980
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                19082
_reflns_number_total             33980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36412c.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9669.5(6)
_cod_database_code               7108802