A novel two-dimensional coordination polymer: poly[diaquatetra-μ~2~-chlorido-[μ~2~-2,2'-(piperazine-1,4-diium-1,4-diyl)diacetate]dicadmium(II)]
Xu, Xiao-Juan; Miao, Jian-Yun; Wang, Jun; Acta Crystallographica Section C 69 (2013) 620–623; doi:10.1107/S0108270113013000

data_2019014
_publ_section_title
;
 A novel two-dimensional coordination polymer:
 poly[diaquatetra-\m~2~-chlorido-[\m~2~-2,2'-(piperazine-1,4-diium-1,4-diyl)diacetate]dicadmium(II)]
;
_journal_coeditor_code           WQ3034
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              620
_journal_page_last               623
_journal_paper_doi               10.1107/S0108270113013000
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd2 Cl4 (C8 H14 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C8 H18 Cd2 Cl4 N2 O6'
_chemical_formula_sum            'C8 H18 Cd2 Cl4 N2 O6'
_chemical_formula_weight         604.86
_chemical_name_systematic
Poly[diaquatetra-\m~2~-chlorido-[\m~2~-2,2'-(piperazine-1,4-diium-1,4-diyl)diacetate]dicadmium(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.808(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7426(11)
_cell_length_b                   14.3464(19)
_cell_length_c                   7.2686(10)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.31
_cell_volume                     852.2(2)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4469
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.594
_refine_diff_density_min         -1.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                1582
_reflns_number_total             1664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019014
_cod_database_fobs_code          2019014