Co-ordination behaviour of a novel bisthiourea tripodal ligand: structural, spectroscopic and electrochemical properties of a series of transition metal complexes.
Saad, Fawaz A.; Buurma, Niklaas J.; Amoroso, Angelo J.; Knight, James C.; Kariuki, Benson M.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4608–4617; doi:10.1039/c2dt11732k

data_7018328
_publ_section_title
;
 Co-ordination behaviour of a novel bisthiourea tripodal ligand:
 structural, spectroscopic and electrochemical properties of a series of
 transition metal complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4608
_journal_page_last               4617
_journal_paper_doi               10.1039/c2dt11732k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C34 H30 Mn N8 O2 S2, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C34 H34 Cl2 Mn N8 O12 S2'
_chemical_formula_weight         936.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.313(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.846(3)
_cell_length_b                   11.049(3)
_cell_length_c                   23.882(6)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.98
_cell_volume                     3885.6(16)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD 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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4391
_diffrn_reflns_theta_full        19.30
_diffrn_reflns_theta_max         19.30
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.2603
_refine_ls_R_factor_gt           0.2481
_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^)+(0.0001P)^2^+486.6085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5043
_refine_ls_wR_factor_ref         0.5138
_reflns_number_gt                2541
_reflns_number_total             2818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11732k.txt
_cod_data_source_block           aja0942
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7018328