Crystal structure, magnetism, and dielectric properties based on the axially chiral ligand 2,2′-dinitro-4,4′-biphenyldicarboxylic acid
Chen, Li-Zhuang; Pan, Qi-Jian; Cao, Xing-Xing; Wang, Fang-Ming; CrystEngComm 18 (2016) 1944–; doi:10.1039/C5CE02426A

data_7224173
_publ_section_title
;
 Crystal structure, magnetism, and dielectric properties based on the
 axially chiral ligand
 2,2&#x2032;-dinitro-4,4&#x2032;-biphenyldicarboxylic acid
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1944
_journal_paper_doi               10.1039/C5CE02426A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C72 H46 N12 Ni3 O26, 2(H2 O)'
_chemical_formula_sum            'C24 H32 N4 Ni O17'
_chemical_formula_weight         707.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.361(2)
_cell_length_b                   15.645(3)
_cell_length_c                   26.957(5)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.12
_cell_measurement_theta_min      2.61
_cell_volume                     3104.4(12)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.677
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 1398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                4415
_reflns_number_total             7089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02426a2.cif
_cod_data_source_block           pqj_zhou_nicl2_0m
_cod_depositor_comments
'Adding full bibliography for 7224168--7224173.cif.'
_cod_database_code               7224173
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              21939