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_2019908
_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 Br2 (C5 H9 N1 O2)2]'
_chemical_formula_moiety         'C10 H18 Br2 Ca N2 O4'
_chemical_formula_sum            'C10 H18 Br2 Ca N2 O4'
_chemical_formula_weight         430.16
_chemical_name_systematic
;
Poly[dibromidobis(\m~2~-<i>L</i>-proline)calcium(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.553(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.598(4)
_cell_length_b                   7.6790(14)
_cell_length_c                   9.7974(17)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.02
_cell_volume                     1542.4(5)
_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
;
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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0453
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10314
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         2.740
_exptl_absorpt_coefficient_mu    5.598
_exptl_absorpt_correction_T_max  .7456
_exptl_absorpt_correction_T_min  .5569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.794
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1392 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.053(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3368
_reflns_number_total             3717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3093sup1.cif
_cod_data_source_block           2
_cod_database_code               2019908
_cod_database_fobs_code          2019908
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.604
_shelx_hkl_checksum              98277
_shelx_res_checksum              51741
_shelxl_version_number           20.13