N-donor auxiliary ligand-directed assembly of CoII compounds with a 2,2′-dinitro-biphenyl-4,4′-dicarboxylate ligand: structures and magnetic properties
Zhang, Jian-Yong; Shi, Jun-Xia; Chen, Liang-Yan; Jia, Qin-Xiang; Deng, Wei; Gao, En-Qing; CrystEngComm 19 (2017) 1738–; doi:10.1039/C7CE00046D

data_7227726
_publ_section_title
;
 N-donor auxiliary ligand-directed assembly of CoII compounds with a
 2,2&#x2032;-dinitro-biphenyl-4,4&#x2032;-dicarboxylate ligand: structures
 and magnetic properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1738
_journal_paper_doi               10.1039/C7CE00046D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C28 H21 Co N6 O8.5'
_chemical_formula_weight         636.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-07 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4893(16)
_cell_length_b                   12.6182(11)
_cell_length_c                   24.8950(18)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.5820
_cell_measurement_theta_min      3.1490
_cell_volume                     5493.9(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19697
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0329P)^2^+2.7418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3397
_reflns_number_total             5404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00046d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227724--7227728.cif.
;
_cod_original_sg_symbol_H-M      'Pbca '
_cod_original_formula_sum        'C28 H21 Co N6 O8.50'
_cod_database_code               7227726