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_7217478
_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         'C26 H20 N6 Ni O5'
_chemical_formula_sum            'C26 H20 N6 Ni O5'
_chemical_formula_weight         555.19
_chemical_name_common            5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.090(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.579(5)
_cell_length_b                   11.8337(18)
_cell_length_c                   18.816(3)
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.79
_cell_measurement_theta_min      2.60
_cell_volume                     4686.7(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1495
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24491
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.2275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                2468
_reflns_number_total             4162
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7217029
_cod_data_source_file            c4ce01020e2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4686.8(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7217478