Cd2+ Complexation with P(CH2OH)3, OP(CH2OH)3, and (HOCH2)2PO2-: Coordination in Solution and Coordination Polymers
Alexander V. Anyushin; Dmitry A. Mainichev; Nikolay K. Moroz; Pavel A. Abramov; Dmitry Yu. Naumov; Maxim N. Sokolov; Vladimir P. Fedin; Inorganic Chemistry 51 (2012) 9995–10003; doi:10.1021/ic3014283

data_4330391
_publ_section_title
;
 Cd2+ Complexation with P(CH2OH)3, OP(CH2OH)3, and (HOCH2)2PO2-:
 Coordination in Solution and Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9995
_journal_page_last               10003
_journal_paper_doi               10.1021/ic3014283
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C3 H9 Cd1.5 Cl3 O4 P'
_chemical_formula_weight         415.02
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                72.2260(10)
_cell_angle_beta                 87.0360(10)
_cell_angle_gamma                67.1360(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9101(3)
_cell_length_b                   8.7737(3)
_cell_length_c                   9.5432(4)
_cell_measurement_temperature    150(2)
_cell_volume                     506.19(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7088
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_T_max  0.6844
_exptl_absorpt_correction_T_min  0.5597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.4469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                3336
_reflns_number_total             3647
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3014283_si_001_1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C3 H9 Cd1.50 Cl3 O4 P'
_cod_database_code               4330391