Poly[[diaquacadmium(II)]-μ~4~-[<i>N</i>-(phosphonatomethyl)ammonio]acetato]
Deng, Qian-Jun; Zeng, Ming-Hua; Liang, Hong; Huang, Ke-Long; Acta Crystallographica Section C 62 (2006) m389–m391; doi:10.1107/S0108270106025625

data_2015541
_publ_section_title
;
 Poly[[diaquacadmium(II)]-\m~4~-[<i>N</i>-(phosphonatomethyl)ammonio]acetato]
;
_journal_coeditor_code           DN3020
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m389
_journal_page_last               m391
_journal_paper_doi               10.1107/S0108270106025625
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C3 H6 N O5 P) (H2 O)2]'
_chemical_formula_moiety         'C3 H10 Cd N O7 P'
_chemical_formula_sum            'C3 H10 Cd N O7 P'
_chemical_formula_weight         315.49
_chemical_name_systematic
;
Poly[[diaquacadmium(II)]-\m~4~-N-(phosphonatomethyl)glycinato]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 93.910(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.827(2)
_cell_length_b                   4.9326(10)
_cell_length_c                   16.795(4)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.6
_cell_volume                     812.2(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3642
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.469
_refine_ls_abs_structure_details 'Flack (1983), with 616 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0148
_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^)+(0.0137P)^2^+0.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                1348
_reflns_number_total             1359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015541
_cod_database_fobs_code          2015541