Self-assembly and decay of Mn(ii) pivalate–phosphonate complexes
Burkovskaya, Nataliya; Aleksandrov, Grigory; Ugolkova, Elena; Efimov, Nikolay; Evstifeev, Igor; Kiskin, Mikhail; Dobrokhotova, Zhanna; Minin, Vadim; Eremenko, Igor; New Journal of Chemistry 38 (2014) 1587–; doi:10.1039/c3nj00899a

data_7054043
_publ_section_title
;
 Self-assembly and decay of Mn(ii) pivalate--phosphonate complexes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1587
_journal_paper_doi               10.1039/c3nj00899a
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C76 H156 Mn4 O36 P4'
_chemical_formula_sum            'C76 H156 Mn4 O36 P4'
_chemical_formula_weight         1989.64
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.2519(15)
_cell_length_b                   16.2519(15)
_cell_length_c                   25.431(5)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.16
_cell_volume                     5817.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         0.801
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3948
_reflns_number_total             8921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3nj00899a2.cif
_cod_data_source_block           comp_3_n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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        5817.0(15)
_cod_database_code               7054043
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-4
_shelx_res_checksum              87926
_shelx_hkl_checksum              70859
_shelx_fab_checksum              51879