Octadentate flexible ligands as a platform for a variety of homo and heterometallic complexes containing diphenoxido and phenoxido/azido bridging groups: synthesis, structure and magnetic properties
Pramanik, Koushik; Malpaharia, Pijush; Colacio, Enrique; Das, Babulal; Chandra, Swapan K.; New Journal of Chemistry 42 (2018) 6332–; doi:10.1039/C7NJ05112C

data_7057133
_publ_section_title
;
 Octadentate flexible ligands as a platform for a variety of homo and
 heterometallic complexes containing diphenoxido and phenoxido/azido
 bridging groups: synthesis, structure and magnetic properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6332
_journal_paper_doi               10.1039/C7NJ05112C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C31 H38 Mn2 N11 O12'
_chemical_formula_weight         866.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2018-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.316(7)
_cell_angle_beta                 101.779(7)
_cell_angle_gamma                94.381(7)
_cell_formula_units_Z            4
_cell_length_a                   10.6851(16)
_cell_length_b                   19.094(3)
_cell_length_c                   19.263(3)
_cell_measurement_reflns_used    1881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3712.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1472
_diffrn_reflns_av_sigmaI/netI    0.3867
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26845
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            redish
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         15090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.3134
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.3224
_reflns_number_gt                3283
_reflns_number_total             15090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj05112c2.cif
_cod_data_source_block           skc-26g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057128--7057135.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7057133