#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/50/7215051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215051
loop_
_publ_author_name
'Lamberts, Kevin'
'Porsche, Sven'
'Hentschel, Bernd'
'Kuhlen, Torsten'
'Englert, Ulli'
_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 H18 Ca Cl2 N2 O4'
_chemical_formula_sum            'C10 H18 Ca Cl2 N2 O4'
_chemical_formula_weight         341.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.139(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6806(15)
_cell_length_b                   9.1982(13)
_cell_length_c                   7.5204(11)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.98
_cell_volume                     706.01(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9265
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.7822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.069
_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     94
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                1552
_reflns_number_total             1713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42357c2.cif
_cod_data_source_block           1a
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7215051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 1.0000 0.5000 0.5000 0.01033(11) Uani 1 2 d S
Cl1 Cl 0.74827(3) 0.58698(4) 0.32775(5) 0.01515(11) Uani 1 1 d .
O1 O 0.94485(11) 0.45892(11) 0.77374(15) 0.0142(2) Uani 1 1 d .
O2 O 0.95196(11) 0.23349(11) 0.88841(16) 0.0155(2) Uani 1 1 d .
C1 C 0.90864(14) 0.36019(16) 0.8636(2) 0.0109(3) Uani 1 1 d .
C2 C 0.80097(14) 0.39790(15) 0.9521(2) 0.0118(3) Uani 1 1 d .
H2 H 0.8307 0.3748 1.0880 0.014 Uiso 1 1 calc R
C3 C 0.67146(14) 0.31940(16) 0.8576(2) 0.0150(3) Uani 1 1 d .
H3A H 0.6874 0.2243 0.8067 0.018 Uiso 1 1 calc R
H3B H 0.6199 0.3041 0.9459 0.018 Uiso 1 1 calc R
C4 C 0.60160(15) 0.42362(16) 0.7022(2) 0.0154(3) Uani 1 1 d .
H4A H 0.6390 0.4186 0.5965 0.018 Uiso 1 1 calc R
H4B H 0.5065 0.4028 0.6567 0.018 Uiso 1 1 calc R
C5 C 0.62792(15) 0.57006(17) 0.7985(2) 0.0177(3) Uani 1 1 d .
H5A H 0.6196 0.6496 0.7071 0.021 Uiso 1 1 calc R
H5B H 0.5665 0.5883 0.8723 0.021 Uiso 1 1 calc R
N1 N 0.76697(13) 0.55742(14) 0.92309(19) 0.0137(3) Uani 1 1 d D
H1A H 0.8224(18) 0.598(2) 0.870(3) 0.016 Uiso 1 1 d D
H1B H 0.7763(18) 0.5986(19) 1.034(2) 0.016 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ca1 O2 179.999(1) 4_565 2_756
O2 Ca1 O1 85.22(4) 4_565 3_766
O2 Ca1 O1 94.78(4) 2_756 3_766
O2 Ca1 O1 94.78(4) 4_565 .
O2 Ca1 O1 85.22(4) 2_756 .
O1 Ca1 O1 180.0 3_766 .
O2 Ca1 Cl1 91.02(3) 4_565 .
O2 Ca1 Cl1 88.98(3) 2_756 .
O1 Ca1 Cl1 90.18(3) 3_766 .
O1 Ca1 Cl1 89.81(3) . .
O2 Ca1 Cl1 88.98(3) 4_565 3_766
O2 Ca1 Cl1 91.02(3) 2_756 3_766
O1 Ca1 Cl1 89.81(3) 3_766 3_766
O1 Ca1 Cl1 90.19(3) . 3_766
Cl1 Ca1 Cl1 180.0 . 3_766
C1 O1 Ca1 142.00(10) . .
C1 O2 Ca1 163.05(10) . 2_746
O2 C1 O1 126.50(14) . .
O2 C1 C2 116.15(13) . .
O1 C1 C2 117.35(13) . .
N1 C2 C1 109.71(12) . .
N1 C2 C3 104.14(12) . .
C1 C2 C3 112.50(12) . .
N1 C2 H2 110.1 . .
C1 C2 H2 110.1 . .
C3 C2 H2 110.1 . .
C4 C3 C2 103.25(12) . .
C4 C3 H3A 111.1 . .
C2 C3 H3A 111.1 . .
C4 C3 H3B 111.1 . .
C2 C3 H3B 111.1 . .
H3A C3 H3B 109.1 . .
C5 C4 C3 102.26(13) . .
C5 C4 H4A 111.3 . .
C3 C4 H4A 111.3 . .
C5 C4 H4B 111.3 . .
C3 C4 H4B 111.3 . .
H4A C4 H4B 109.2 . .
N1 C5 C4 103.78(12) . .
N1 C5 H5A 111.0 . .
C4 C5 H5A 111.0 . .
N1 C5 H5B 111.0 . .
C4 C5 H5B 111.0 . .
H5A C5 H5B 109.0 . .
C5 N1 C2 108.36(12) . .
C5 N1 H1A 110.8(12) . .
C2 N1 H1A 107.8(12) . .
C5 N1 H1B 111.4(12) . .
C2 N1 H1B 108.8(12) . .
H1A N1 H1B 109.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.3079(11) 4_565
Ca1 O2 2.3079(11) 2_756
Ca1 O1 2.3329(11) 3_766
Ca1 O1 2.3329(11) .
Ca1 Cl1 2.7375(5) .
Ca1 Cl1 2.7376(5) 3_766
O1 C1 1.2592(18) .
O2 C1 1.2474(18) .
O2 Ca1 2.3079(11) 2_746
C1 C2 1.528(2) .
C2 N1 1.5118(18) .
C2 C3 1.536(2) .
C2 H2 1.0000 .
C3 C4 1.526(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.516(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N1 1.509(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
N1 H1A 0.886(16) .
N1 H1B 0.892(16) .
