Dodecanuclear [MnLn] species: synthesis, structures and characterization of magnetic relaxation phenomena.
Tziotzi, Thomais G.; Tzimopoulos, Demetrios I.; Lis, Tadeusz; Inglis, Ross; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11696–11699; doi:10.1039/c5dt01695a

data_7035303
_publ_section_title
;
 Dodecanuclear [MnLn] species: synthesis, structures and characterization
 of magnetic relaxation phenomena.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11696
_journal_page_last               11699
_journal_paper_doi               10.1039/c5dt01695a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C182 H149.5 Gd6 Mn6 N8 O56, 6.5(C2 H6 N), (H2 O)'
_chemical_formula_sum            'C195 H190.5 Gd6 Mn6 N14.5 O57'
_chemical_formula_weight         4922.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                82.74(4)
_cell_angle_beta                 78.67(4)
_cell_angle_gamma                65.87(4)
_cell_formula_units_Z            2
_cell_length_a                   18.252(6)
_cell_length_b                   19.702(7)
_cell_length_c                   31.519(10)
_cell_measurement_reflns_used    8364
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     10129(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur PX with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.2143
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67341
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.558
_diffrn_reflns_theta_min         2.690
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       plate
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.78
_refine_diff_density_min         -2.02
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2145
_refine_ls_number_reflns         41988
_refine_ls_number_restraints     1469
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+86.0005P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18007
_reflns_number_total             41988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01695a2.cif
_cod_data_source_block           TT498BA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'ANALYTICAL' changed to
'analytical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035303.cif.
;
_cod_original_formula_sum        'C195 H190.50 Gd6 Mn6 N14.50 O57'
_cod_database_code               7035303
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.890
_shelxl_version_number           2013-2
_shelx_res_checksum              77014