An unusual linker and an unexpected node: CaCl2 dumbbells linked by proline to form square lattice networks
Lamberts, Kevin; Porsche, Sven; Hentschel, Bernd; Kuhlen, Torsten; Englert, Ulli; CrystEngComm 16 (2014) 3305–; doi:10.1039/c3ce42357c

data_7215052
_publ_section_title
;
 An unusual linker and an unexpected node: CaCl2 dumbbells linked by
 proline to form square lattice networks
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3305
_journal_paper_doi               10.1039/c3ce42357c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C10 H22 Ca Cl2 N2 O6'
_chemical_formula_sum            'C10 H22 Ca Cl2 N2 O6'
_chemical_formula_weight         377.27
_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                 104.233(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8720(19)
_cell_length_b                   17.422(6)
_cell_length_c                   7.957(3)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      3.53
_cell_volume                     789.0(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8140
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.205
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0600P)^2^+3.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1196
_reflns_number_total             1418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42357c2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        789.0(4)
_cod_database_code               7215052
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2013-2