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_2240762
_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          '[Ca2 (C5 H9 N O2)5 (H2 O)] I4, 1.7H2 O'
_chemical_formula_moiety         'C25 H47 Ca2 N5 O11 4+, 4(I -), 1.707(H2 O)'
_chemical_formula_sum            'C25 H50.41 Ca2 I4 N5 O12.71'
_chemical_formula_weight         1212.21
_chemical_name_systematic
'<i>catena</i>-poly[[aqua-\m~3~-<i>L</i>-proline-tetra-\m~2~-<i>L</i>-proline-dicalcium] tetraiodide 1.7-hydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5276(9)
_cell_length_b                   12.7878(10)
_cell_length_c                   28.285(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.38
_cell_volume                     4169.6(5)
_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 0.999
_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  0.0527
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            58117
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.659
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4114 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10475
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0050P)^2^+7.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                9862
_reflns_number_total             10475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2631sup1.cif
_cod_data_source_block           1
_cod_database_code               2240762
_shelx_estimated_absorpt_t_min   0.531
_shelx_estimated_absorpt_t_max   0.734
_shelx_hkl_checksum              91135
_shelx_res_checksum              46095
_shelxl_version_number           20.13
_cod_database_fobs_code 2240762