Synthesis, characterization and magnetism of metal-organic compounds: role of the positions of the coordinating groups of a meso-flexible ligand in placing anisotropy to exhibit spin-canting behaviour.
Manna, Paulami; Tripuramallu, Bharat Kumar; Bommakanti, Suresh; Das, Samar K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2852–2864; doi:10.1039/c4dt03468f

data_7033339
_publ_section_title
;
 Synthesis, characterization and magnetism of metal-organic compounds:
 role of the positions of the coordinating groups of a meso-flexible
 ligand in placing anisotropy to exhibit spin-canting behaviour.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2852
_journal_page_last               2864
_journal_paper_doi               10.1039/c4dt03468f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C53 H38 Co2 N8 O14'
_chemical_formula_sum            'C53 H38 Co2 N8 O14'
_chemical_formula_weight         1128.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
;
2014-07-28 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                70.053(3)
_cell_angle_beta                 79.573(3)
_cell_angle_gamma                86.827(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.319(3)
_cell_length_c                   17.538(3)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.25
_cell_volume                     2506.5(8)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26664
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+13.2842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                9171
_reflns_number_total             10171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03468f2.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033337--7033339.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7033339