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_7224170
_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         '0.25(C96 H56 N16 Ni4 O32)'
_chemical_formula_sum            'C24 H14 N4 Ni O8.02'
_chemical_formula_weight         545.34
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-02 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5739(15)
_cell_length_b                   19.361(2)
_cell_length_c                   8.7636(9)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.794
_cell_measurement_theta_min      2.845
_cell_volume                     2289.9(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9041
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.84
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1083P)^2^+17.0554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                1854
_reflns_number_total             2253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02426a2.cif
_cod_data_source_block           112
_cod_depositor_comments
'Adding full bibliography for 7224168--7224173.cif.'
_cod_database_code               7224170
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O1, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 O2, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 N1, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O1 \\sim N1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
O2 \\sim N1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
N1 \\sim C9: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C16(H16), C18(H18), C22(H22), C19(H19), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'