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_7056300
_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_formula_moiety         'C18.81 H16.42 Cl2 Co N2 O5'
_chemical_formula_sum            'C18.81 H16.42 Cl2 Co N2 O5'
_chemical_formula_weight         480.26
_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_date             2015-10-29T12:05:02-00:00
_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                 98.687(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1676(14)
_cell_length_b                   20.804(2)
_cell_length_c                   8.437(2)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.92
_cell_volume                     2111.2(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27823
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+11.1066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.13
_reflns_number_gt                1990
_reflns_number_total             2434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01058c2.cif
_cod_data_source_block           mo_cro_cu2cah2o2bpy2a
_cod_database_code               7056300