Poly[[triaquacadmium(II)-μ~3~-lactato] dilactatoboron(1‒)]
Mehmet Akkurt; Sema Öztürk Yıldırım; Jayaraman Ramajothi; Orhan Büyükgüngör; Sivasubramanian Dhanuskodi; Acta Crystallographica Section E 61 (2005) m632–m634; doi:10.1107/S1600536805005970

data_2205516
_publ_section_title
;
 Poly[[triaquacadmium(II)-\m~3~-lactato] dilactatoboron(1--)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m632
_journal_page_last               m634
_journal_paper_doi               10.1107/S1600536805005970
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C3 H5 O3) (H2 O)3] (C6 H8 B O6)'
_chemical_formula_moiety         'C3 H11 Cd O6, C6 H8 B O6'
_chemical_formula_sum            'C9 H19 B Cd O12'
_chemical_formula_weight         442.46
_chemical_name_systematic
;
Poly[[triaquacadmium(II)-\m~3~-lactato] dilactatoboron(1-)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.424(5)
_cell_length_b                   10.184(5)
_cell_length_c                   20.943(5)
_cell_measurement_reflns_used    21782
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      1.94
_cell_volume                     1796.7(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23149
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.332
_refine_ls_abs_structure_details 'Flack H.D. (1983), 1622 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0266(7)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0308P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                3314
_reflns_number_total             3908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6052.cif
_cod_data_source_block           I
_cod_database_code               2205516