Spin-dimer networks: engineering tools to adjust the magnetic interactions in biradicals
Borozdina, Yulia B.; Mostovich, Evgeny A.; Cong, Pham Thanh; Postulka, Lars; Wolf, Bernd; Lang, Michael; Baumgarten, Martin; Journal of Materials Chemistry C 5 (2017) 9053–; doi:10.1039/C7TC03357E

data_7236903
_publ_section_title
;
 Spin-dimer networks: engineering tools to adjust the magnetic
 interactions in biradicals
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9053
_journal_paper_doi               10.1039/C7TC03357E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C13 H15 N3 O1'
_chemical_formula_sum            'C13 H15 N3 O'
_chemical_formula_weight         229.28
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-08-02
_audit_creation_method           CRYSTALS_ver_12.84
_audit_update_record
;
2011-03-09 deposited with the CCDC.
2017-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.407(3)
_cell_angle_beta                 103.761(3)
_cell_angle_gamma                102.863(3)
_cell_formula_units_Z            4
_cell_length_a                   7.0420(3)
_cell_length_b                   12.9582(9)
_cell_length_c                   14.2234(9)
_cell_measurement_reflns_used    0
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_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         29.577
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.13 2.01 1.04
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5287
_reflns_number_total             6769
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            c7tc03357e2.cif
_cod_data_source_block           yul0710
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1217.41(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C13 H15 N3 O1'
_cod_database_code               7236903