Self-assembly and magnetic properties of Ni(ii)/Co(ii) coordination polymers based on 1,4-bis(imidazol-1-yl)benzene and varying biphenyltetracarboxylates
Su, Feng; Lu, Liping; Feng, Sisi; Zhu, Miaoli; CrystEngComm 16 (2014) 7990–; doi:10.1039/C4CE01020E

data_7217475
_publ_section_title
;
 Self-assembly and magnetic properties of Ni(ii)/Co(ii) coordination
 polymers based on 1,4-bis(imidazol-1-yl)benzene and varying
 biphenyltetracarboxylates
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              7990
_journal_paper_doi               10.1039/C4CE01020E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C20 H15 N4 Ni O5'
_chemical_formula_sum            'C20 H15 N4 Ni O5'
_chemical_formula_weight         450.07
_chemical_name_common            2
_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
_cell_angle_alpha                105.254(2)
_cell_angle_beta                 98.139(2)
_cell_angle_gamma                107.777(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1587(9)
_cell_length_b                   9.3411(12)
_cell_length_c                   12.7338(12)
_cell_measurement_reflns_used    646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.473
_cell_volume                     865.17(17)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.1318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5257
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2012
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7217026
_cod_data_source_file            c4ce01020e2.cif
_cod_data_source_block           compound_2
_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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        865.16(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217475