Two cadmium coordination polymers with bridging acetate and phenylenediamine ligands that exhibit two-dimensional layered structures
Geiger, David K.; Parsons, Dylan E.; Pagano, Bracco A.; Acta Crystallographica Section E 72 (2016) 1718–1723; doi:10.1107/S2056989016017382

data_2241929
_publ_section_title
;
 Two cadmium coordination polymers with bridging acetate and
 phenylenediamine ligands that exhibit two-dimensional layered structures
;
_journal_coeditor_code           PJ2037
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1718
_journal_page_last               1723
_journal_paper_doi               10.1107/S2056989016017382
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C6 H8 N2)], 0.5H2 O'
_chemical_formula_moiety         '2(C10 H14 Cd N2 O4), H2 O'
_chemical_formula_sum            'C20 H30 Cd2 N4 O9'
_chemical_formula_weight         695.28
_chemical_name_systematic
'Poly[[(\m~2~-acetato-\k^2^<i>O</i>:<i>O</i>')(acetato-\k^2^<i>O</i>,<i>O</i>')(\m~2~-benzene-1,3-diamine-\k^2^<i>N</i>:<i>N</i>')cadmium] hemihydrate]'
_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_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.583(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.777(6)
_cell_length_b                   8.2374(18)
_cell_length_c                   15.002(4)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      23.4776
_cell_measurement_theta_min      2.6651
_cell_volume                     2505.9(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
APEX2  (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8942
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.861
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1859
_reflns_number_total             2443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2037sup1.cif
_cod_data_source_block           II
_cod_database_code               2241929
_shelx_hkl_checksum              41434
_shelx_res_checksum              16922
_cod_database_fobs_code 2241929