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_7056295
_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         'C30 H16 Cl2 N4 Ni O4, C2 H6 O'
_chemical_formula_sum            'C32 H22 Cl2 N4 Ni O5'
_chemical_formula_weight         672.13
_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_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-17T15:21:04-00:00
_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                90
_cell_angle_beta                 112.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3913(3)
_cell_length_b                   15.4738(3)
_cell_length_c                   16.4123(2)
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6836
_cell_measurement_theta_min      4.7873
_cell_measurement_wavelength     1.54179
_cell_volume                     2905.17(11)
_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
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        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, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0894392
_diffrn_orient_matrix_UB_12      0.0739751
_diffrn_orient_matrix_UB_13      0.018404
_diffrn_orient_matrix_UB_21      0.096748
_diffrn_orient_matrix_UB_22      -0.0661018
_diffrn_orient_matrix_UB_23      0.0085402
_diffrn_orient_matrix_UB_31      -0.0280025
_diffrn_orient_matrix_UB_32      0.0080242
_diffrn_orient_matrix_UB_33      -0.0996346
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         75.864
_diffrn_reflns_theta_min         4.791
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.66981
_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            'dark red'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+1.3861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2750
_reflns_number_total             3015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01058c2.cif
_cod_data_source_block           kompleks-ni-ca-phen-22k
_cod_original_cell_volume        2905.17(10)
_cod_database_code               7056295