<i>catena</i>-Poly[[[triaquacalcium(II)]-di-μ-glycine-κ^4^<i>O</i>:<i>O</i>'] diiodide]
S. Natarajan; G. Shanmugam; S. A. Martin Britto Dhas; S. Athimoolam; Acta Crystallographica Section E 63 (2007) m2897–m2898; doi:10.1107/S1600536807051884

data_2216662
_publ_section_title
;<i>catena</i>-Poly[[[triaquacalcium(II)]-di-\m-glycine-\k^4^<i>O</i>:<i>O</i>']
 diiodide]
;
_journal_coeditor_code           NC2061
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2897
_journal_page_last               m2898
_journal_paper_doi               10.1107/S1600536807051884
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ca (C2 H5 N O2)2 (H2 O)3] I2'
_chemical_formula_moiety         'C4 H16 Ca N2 O7 2+, 2(I -)'
_chemical_formula_sum            'C4 H16 Ca I2 N2 O7'
_chemical_formula_weight         498.07
_chemical_name_common
'Bis(glycine) calcium(II) diiodide trihydrate'
_chemical_name_systematic
;
catena-Poly[[[triaquacalcium(II)]-di-\m-glycine-\k^4^O:O'] diiodide]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.065(8)
_cell_length_b                   9.861(4)
_cell_length_c                   22.731(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.87
_cell_measurement_theta_min      10.39
_cell_volume                     2929(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXTL/PC (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL/PC (Bruker, 2000)'
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH-3 sealed-tube'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2784
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.664
_exptl_absorpt_correction_T_max  0.4738
_exptl_absorpt_correction_T_min  0.3374
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_meas      2.24(2)
_exptl_crystal_density_method
;
flotation in a mixture of carbon tetrachloride and bromoform
;
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.423
_refine_ls_abs_structure_details 'Flack (1983), 135 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.00170(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL/PC (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0312P)^2^+1.5679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2406
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2061.cif
_cod_data_source_block           I
_cod_database_code               2216662
_cod_database_fobs_code          2216662