1,4-Bis{[hydroxy(phenyl)phosphoryl]methyl}piperazine-1,4-diium tetrachloridocadmate(II) dihydrate and the cobaltate(II) analogue
Du, Chao-Jun; Wang, Li-Sheng; Acta Crystallographica Section C 69 (2013) 738–741; doi:10.1107/S0108270113015436

data_2019025
_publ_section_title
;
 1,4-Bis{[hydroxy(phenyl)phosphoryl]methyl}piperazine-1,4-diium
 tetrachloridocadmate(II) dihydrate and the cobaltate(II) analogue
;
_journal_coeditor_code           EG3124
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1107/S0108270113015436
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C18 H26 N2 O4 P2) [Cd Cl4] , 2H2 O'
_chemical_formula_moiety         'C18 H26 N2 O4 P2 2+, Cd Cl4 2-, 2(H2 O)'
_chemical_formula_sum            'C18 H30 Cd Cl4 N2 O6 P2'
_chemical_formula_weight         686.58
_chemical_name_systematic
;
1,4-Bis{[hydroxy(phenyl)phosphoryl]methyl}piperazine-1,4-diium
tetrachloridocadmate(II) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.035(4)
_cell_angle_beta                 81.713(4)
_cell_angle_gamma                76.947(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6159(3)
_cell_length_b                   14.5242(7)
_cell_length_c                   14.5449(7)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5101
_cell_measurement_theta_min      2.8253
_cell_volume                     1347.03(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008 and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       \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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10146
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.7724
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                3928
_reflns_number_total             4832
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3124.cif
_cod_data_source_block           I
_cod_database_code               2019025