Crystal structures of coordination polymers from CaI~2~ and proline
Lamberts, Kevin; Englert, Ulli; Acta Crystallographica Section E 71 (2015) 675–680; doi:10.1107/S2056989015009597

data_2240763
_publ_section_title
;
 Crystal structures of coordination polymers from CaI~2~ and proline
;
_journal_coeditor_code           GK2631
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              675
_journal_page_last               680
_journal_paper_doi               10.1107/S2056989015009597
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ca (C5 H9 N O2)2 (H2 O)2] I2'
_chemical_formula_moiety         'C10 H22 Ca N2 O6 2+, 2(I -)'
_chemical_formula_sum            'C10 H22 Ca I2 N2 O6'
_chemical_formula_weight         560.17
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquadi-m~2~-<i>DL</i>-proline-calcium] diiodide]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.757(10)
_cell_angle_beta                 104.501(11)
_cell_angle_gamma                97.911(12)
_cell_formula_units_Z            2
_cell_length_a                   7.958(7)
_cell_length_b                   9.080(8)
_cell_length_c                   13.591(11)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.39
_cell_volume                     892.5(13)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker D8 with APEX CCD area detector and Incoatec microsource
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.132
_diffrn_reflns_theta_min         2.390
_exptl_absorpt_coefficient_mu    3.835
_exptl_absorpt_correction_T_max  .7453
_exptl_absorpt_correction_T_min  .4469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.051
_refine_diff_density_min         -2.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0200P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2603
_reflns_number_total             3533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2631sup1.cif
_cod_data_source_block           2
_cod_database_code               2240763
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.831
_shelx_hkl_checksum              58552
_shelx_res_checksum              73964
_shelxl_version_number           20.13
_cod_database_fobs_code 2240763