A Co(ii) 1D coordination polymer constructed from 1,3-bisbenzyl-2-oxoimidazoline-4,5-dicarboxylic acid: crystal structure and magnetic properties
Scaldini, Felipe Mageste; Ramalho Freitas, Maria Clara; De Souza Reis, Mario; Yoshida, Maria Irene; Krambrock, Klaus; Machado, Flávia Cavalieri; New Journal of Chemistry 42 (2018) 1216–; doi:10.1039/C7NJ04564F

data_7056799
_publ_section_title
;
 A Co(ii) 1D coordination polymer constructed from
 1,3-bisbenzyl-2-oxoimidazoline-4,5-dicarboxylic acid: crystal structure
 and magnetic properties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1216
_journal_paper_doi               10.1039/C7NJ04564F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C19 H20 Co N2 O7'
_chemical_formula_weight         447.3
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-09-04T10:39:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0102(3)
_cell_length_b                   9.8872(3)
_cell_length_c                   38.8711(14)
_cell_measurement_reflns_used    7546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.62
_cell_volume                     3847.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            23502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       square
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+2.7973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0
_reflns_number_gt                2870
_reflns_number_total             3936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04564f2.cif
_cod_data_source_block           rdc88
_cod_depositor_comments          'Adding full bibliography for 7056799.cif.'
_cod_database_code               7056799