One- and two-dimensional polymers from proline and calcium bromide
Lamberts, Kevin; Şerb, Mihaela-Diana; Englert, Ulli; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615005008

data_2019907
_publ_section_title
;
 One- and two-dimensional polymers from proline and calcium bromide
;
_journal_coeditor_code           YP3093
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615005008
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ca (C5 H9 N1 O2)2 (H2 O1)2] Br2'
_chemical_formula_moiety         'C10 H22 Ca N2 O6 2+, 2(Br -)'
_chemical_formula_sum            'C10 H22 Br2 Ca N2 O6'
_chemical_formula_weight         466.19
_chemical_name_systematic
<i>catena</i>-Poly[[aquacalcium(II)]-\m-aqua-\m~3~-<i>DL</i>-proline-\m~2~-<i>DL</i>-proline]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.9880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5177(13)
_cell_length_b                   7.8151(7)
_cell_length_c                   16.3815(16)
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.29
_cell_volume                     1663.6(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
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SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
'Bruker d8 goniometer with an APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.733
_diffrn_reflns_theta_min         2.587
_exptl_absorpt_coefficient_mu    5.206
_exptl_absorpt_correction_T_max  .7461
_exptl_absorpt_correction_T_min  .4269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0220P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                4307
_reflns_number_total             4950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3093sup1.cif
_cod_data_source_block           1
_cod_database_code               2019907
_cod_database_fobs_code          2019907
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.652
_shelx_hkl_checksum              94699
_shelx_res_checksum              36341
_shelxl_version_number           20.13