A new two-dimensional Cd^II^ coordination polymer based on 1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene and 1,3-phenylenediacetic acid: synthesis, crystal structure and physical properties
Chen, Ning-Ning; Ni, Jian-Ning; Wang, Jun; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015061

data_2021329
_publ_section_title
;
 A new two-dimensional Cd^II^ coordination polymer based on
 1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene and
 1,3-phenylenediacetic acid: synthesis, crystal structure and physical
 properties
;
_journal_coeditor_code           LF3078
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015061
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C14 H14 N4)], 2H2 O'
_chemical_formula_moiety         'C24 H22 Cd N4 O4, 2(H2 O)'
_chemical_formula_sum            'C24 H26 Cd N4 O6'
_chemical_formula_weight         578.89
_chemical_name_systematic
'Poly[[[\m-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene-\k^2^<i>N</i>:<i>N</i>'](\m-1,3-phenylenediacetato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')cadmium(II)] dihydrate]'
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                95.776(15)
_cell_angle_beta                 94.925(16)
_cell_angle_gamma                91.207(17)
_cell_formula_units_Z            2
_cell_length_a                   9.643(8)
_cell_length_b                   10.934(9)
_cell_length_c                   11.787(9)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.12
_cell_volume                     1231.4(17)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10600
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.530
_refine_diff_density_min         -1.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3414
_reflns_number_total             4813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3078sup1.cif
_cod_data_source_block           I
_cod_database_code               2021329
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.857
_shelx_hkl_checksum              64925
_shelx_res_checksum              47671
_shelxl_version_number           2.014
_cod_database_fobs_code 2021329