Supramolecular self-assembled polynuclear complexes from tritopic, tetratopic, and pentatopic ligands: structural, magnetic and surface studies.
Dey, Subrata K.; Abedin, Tareque S. M.; Dawe, Louise N.; Tandon, Santokh S.; Collins, Julie L.; Thompson, Laurence K.; Postnikov, Andrei V.; Alam, Mohammad S.; Müller, Paul; Inorganic chemistry 46 (2007) 7767–7781; doi:10.1021/ic070336a

data_4339785
_publ_section_title
;
 Supramolecular self-assembled polynuclear complexes from tritopic,
 tetratopic, and pentatopic ligands: structural, magnetic and surface
 studies.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7767
_journal_page_last               7781
_journal_paper_doi               10.1021/ic070336a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C35 H27 Mn N13 O4'
_chemical_formula_weight         748.64
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 97.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.139(10)
_cell_length_b                   10.791(7)
_cell_length_c                   21.138(13)
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      1.9
_cell_volume                     3427(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Crystalstructure 3.7.0'
_computing_publication_material  'Crystalstructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14455
_diffrn_reflns_theta_full        30.77
_diffrn_reflns_theta_max         30.77
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.8965
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0883
_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^)+(0.0827P)^2^+6.3387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                6134
_reflns_number_total             6893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070336a-file001.cif
_cod_data_source_block           shelxl_TA383_(10)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 
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_cod_database_code               4339785