Multifunctionality and size of the chloranilate ligand define the topology of transition metal coordination polymers
Androš Dubraja, Lidija; Molcanov, Kresimir; Žilić, Dijana; Kojic-Prodic, Biserka; Wenger, Emmanuel; New J. Chem. 41 (2017) 6785–6794; doi:10.1039/C7NJ01058C

data_7056296
_publ_section_title
;
 Multifunctionality and size of the chloranilate ligand define the
 topology of transition metal coordination polymers
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6785
_journal_page_last               6794
_journal_paper_doi               10.1039/C7NJ01058C
_journal_volume                  41
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H30 Cl4 N6 Ni2 O4'
_chemical_formula_sum            'C36 H30 Cl4 N6 Ni2 O4'
_chemical_formula_weight         869.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-16T15:47:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.927(2)
_cell_angle_beta                 101.346(2)
_cell_angle_gamma                91.831(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1303(2)
_cell_length_b                   14.5345(4)
_cell_length_c                   16.2519(4)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5753
_cell_measurement_theta_min      3.0058
_cell_measurement_wavelength     1.54179
_cell_volume                     1948.36(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0250983
_diffrn_orient_matrix_UB_12      -0.0718064
_diffrn_orient_matrix_UB_13      0.0498896
_diffrn_orient_matrix_UB_21      -0.1152486
_diffrn_orient_matrix_UB_22      -0.0802445
_diffrn_orient_matrix_UB_23      -0.078312
_diffrn_orient_matrix_UB_31      0.1269161
_diffrn_orient_matrix_UB_32      -0.0404658
_diffrn_orient_matrix_UB_33      -0.0487563
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         75.754
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.4146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                7016
_reflns_number_total             8034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01058c2.cif
_cod_data_source_block           kompleks_ni-py_15k
_cod_database_code               7056296