#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208412.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_7208412
loop_
_publ_author_name
'Mallick, Arijit'
'Schön, Eva-Maria'
'Panda, Tamas'
'Sreenivas, K.'
'Díaz, David Díaz'
'Banerjee, Rahul'
_publ_section_title
;
 Fine-tuning the balance between crystallization and gelation and
 enhancement of CO2 uptake on functionalized calcium based MOFs and
 metallogels
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              14951
_journal_paper_doi               10.1039/c2jm30866e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C10 H4 Ca N3 O5'
_chemical_formula_sum            'C10 H4 Ca N3 O5'
_chemical_formula_weight         286.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.346(2)
_cell_length_b                   24.081(3)
_cell_length_c                   14.2543(15)
_cell_measurement_reflns_used    7330
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.21
_cell_volume                     6640.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31141
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1152P)²+1.3161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                2456
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30866e.txt
_cod_data_source_block           Ca-5TIA-MOF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6640.7(12)
_cod_database_code               7208412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
C1 C 0.25502(13) 0.15241(11) -0.07310(18) 0.0250(6) Uani 1 1 d .
C2 C 0.2500 0.15065(15) -0.2500 0.0220(8) Uani 1 2 d S
H2 H 0.2500 0.1893 -0.2500 0.026 Uiso 1 2 calc SR
C3 C 0.25378(14) 0.06417(12) -0.16558(19) 0.0308(7) Uani 1 1 d .
H3 H 0.2566 0.0447 -0.1094 0.037 Uiso 1 1 calc R
C4 C 0.25334(13) 0.12199(11) -0.16548(17) 0.0232(6) Uani 1 1 d .
C5 C 0.2500 0.03595(16) -0.2500 0.0297(9) Uani 1 2 d S
C6 C 0.37077(13) 0.22683(11) 0.18837(19) 0.0290(6) Uani 1 1 d .
C7 C 0.5000 0.23224(18) 0.1842(3) 0.0343(9) Uani 1 2 d S
H7 H 0.5000 0.2105 0.1302 0.041 Uiso 1 2 calc SR
C8 C 0.24926(18) 0.05868(13) 0.1756(2) 0.0457(9) Uani 1 1 d .
H8 H 0.2491 0.0470 0.1134 0.055 Uiso 1 1 calc R
C9 C 0.5000 0.30469(18) 0.3350(3) 0.0410(11) Uani 1 2 d S
C10 C 0.43787(13) 0.24884(12) 0.2254(2) 0.0326(7) Uani 1 1 d .
C11 C 0.43796(14) 0.28494(13) 0.2996(2) 0.0389(7) Uani 1 1 d .
H11 H 0.3964 0.2962 0.3262 0.047 Uiso 1 1 calc R
C12 C 0.5535(3) 0.3702(3) 0.4461(6) 0.146(3) Uani 1 1 d .
Ca1 Ca 0.23962(3) 0.20080(2) 0.11082(4) 0.0209(2) Uani 1 1 d .
N1 N 0.24873(14) 0.11023(10) 0.20176(18) 0.0433(7) Uani 1 1 d .
N2 N 0.5000 0.34582(17) 0.4069(3) 0.0566(11) Uani 1 2 d S
N3 N 0.5336(2) 0.4104(2) 0.5037(4) 0.135(2) Uani 1 1 d .
N4 N 0.2500 -0.02405(14) -0.2500 0.0344(9) Uani 1 2 d S
O1 O 0.32141(9) 0.22139(8) 0.24543(10) 0.0270(5) Uani 1 1 d .
O2 O 0.36553(10) 0.21477(10) 0.10247(13) 0.0419(6) Uani 1 1 d .
O3 O 0.25148(12) 0.12498(9) 0.00021(15) 0.0477(7) Uani 1 1 d .
O4 O 0.23949(10) 0.29544(7) 0.07366(15) 0.0298(5) Uani 1 1 d .
O5 O 0.12527(12) 0.20546(10) 0.04066(17) 0.0601(7) Uani 1 1 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'
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
O3 C1 O4 122.8(3) . 13
O3 C1 C4 118.5(2) . .
O4 C1 C4 118.7(2) 13 .
O3 C1 Ca1 56.12(14) . .
O4 C1 Ca1 67.16(15) 13 .
C4 C1 Ca1 171.20(18) . .
C4 C2 C4 120.5(3) 7_544 .
C5 C3 C4 119.4(3) . .
C2 C4 C3 119.7(2) . .
C2 C4 C1 121.1(2) . .
C3 C4 C1 119.1(2) . .
C3 C5 C3 121.2(4) 7_544 .
C3 C5 N4 119.41(18) 7_544 .
C3 C5 N4 119.41(18) . .
O1 C6 O2 122.7(2) . .
O1 C6 C10 117.7(2) . .
O2 C6 C10 119.5(2) . .
O1 C6 Ca1 63.34(13) . .
O2 C6 Ca1 59.98(14) . .
C10 C6 Ca1 171.93(19) . .
C10 C7 C10 118.8(4) 12_655 .
N1 C8 N4 111.5(3) . 6_545
C11 C9 C11 119.9(4) . 12_655
C11 C9 N2 120.0(2) . .
C11 C9 N2 120.0(2) 12_655 .
C11 C10 C7 120.4(3) . .
C11 C10 C6 119.9(2) . .
C7 C10 C6 119.8(3) . .
C10 C11 C9 120.0(3) . .
N2 C12 N3 111.0(4) . .
O4 Ca1 O1 89.52(7) . 7_545
O4 Ca1 O3 125.92(8) . .
O1 Ca1 O3 138.82(7) 7_545 .
O4 Ca1 O5 82.00(8) . .
O1 Ca1 O5 83.96(8) 7_545 .
O3 Ca1 O5 81.56(8) . .
O4 Ca1 O2 81.78(7) . .
O1 Ca1 O2 119.76(7) 7_545 .
O3 Ca1 O2 88.72(8) . .
O5 Ca1 O2 150.97(7) . .
O4 Ca1 O1 88.94(7) . .
O1 Ca1 O1 67.86(7) 7_545 .
O3 Ca1 O1 125.49(7) . .
O5 Ca1 O1 150.49(8) . .
O2 Ca1 O1 52.59(6) . .
O4 Ca1 N1 161.95(8) . .
O1 Ca1 N1 77.15(8) 7_545 .
O3 Ca1 N1 71.27(8) . .
O5 Ca1 N1 108.21(9) . .
O2 Ca1 N1 94.20(8) . .
O1 Ca1 N1 74.86(8) . .
O4 Ca1 O4 75.13(7) . 13
O1 Ca1 O4 154.81(6) 7_545 13
O3 Ca1 O4 50.84(6) . 13
O5 Ca1 O4 74.34(7) . 13
O2 Ca1 O4 78.31(6) . 13
O1 Ca1 O4 130.24(6) . 13
N1 Ca1 O4 121.48(7) . 13
O4 Ca1 C6 82.76(7) . .
O1 Ca1 C6 93.51(7) 7_545 .
O3 Ca1 C6 109.58(8) . .
O5 Ca1 C6 164.57(8) . .
O2 Ca1 C6 26.36(7) . .
O1 Ca1 C6 26.39(6) . .
N1 Ca1 C6 85.93(8) . .
O4 Ca1 C6 103.97(7) 13 .
O4 Ca1 C1 100.83(8) . .
O1 Ca1 C1 154.71(7) 7_545 .
O3 Ca1 C1 25.10(7) . .
O5 Ca1 C1 74.85(8) . .
O2 Ca1 C1 84.78(7) . .
O1 Ca1 C1 134.60(7) . .
N1 Ca1 C1 96.29(8) . .
O4 Ca1 C1 25.87(6) 13 .
C6 Ca1 C1 110.54(8) . .
O4 Ca1 Ca1 40.40(5) . 13
O1 Ca1 Ca1 127.00(5) 7_545 13
O3 Ca1 Ca1 85.54(5) . 13
O5 Ca1 Ca1 74.75(6) . 13
O2 Ca1 Ca1 77.28(5) . 13
O1 Ca1 Ca1 114.98(5) . 13
N1 Ca1 Ca1 155.58(6) . 13
O4 Ca1 Ca1 34.73(4) 13 13
C6 Ca1 Ca1 95.03(6) . 13
C1 Ca1 Ca1 60.48(5) . 13
O4 Ca1 Ca1 103.02(6) . 7_545
O1 Ca1 Ca1 37.39(4) 7_545 7_545
O3 Ca1 Ca1 129.63(5) . 7_545
O5 Ca1 Ca1 120.07(6) . 7_545
O2 Ca1 Ca1 87.05(5) . 7_545
O1 Ca1 Ca1 35.36(4) . 7_545
N1 Ca1 Ca1 59.07(6) . 7_545
O4 Ca1 Ca1 165.35(5) 13 7_545
C6 Ca1 Ca1 61.47(6) . 7_545
C1 Ca1 Ca1 153.37(5) . 7_545
Ca1 Ca1 Ca1 141.410(16) 13 7_545
C8 N1 N1 106.68(19) . 7_545
C8 N1 Ca1 132.5(2) . .
N1 N1 Ca1 120.79(6) 7_545 .
C12 N2 C12 104.0(5) . 12_655
C12 N2 C9 128.0(3) . .
C12 N2 C9 128.0(3) 12_655 .
N3 N3 C12 106.9(3) 12_655 .
C8 N4 C8 103.6(3) 6_544 4
C8 N4 C5 128.18(17) 6_544 .
C8 N4 C5 128.18(17) 4 .
C6 O1 Ca1 159.75(16) . 7_545
C6 O1 Ca1 90.28(14) . .
Ca1 O1 Ca1 107.25(7) 7_545 .
C6 O2 Ca1 93.66(16) . .
C1 O3 Ca1 98.78(17) . .
C1 O4 Ca1 166.4(2) 13 .
C1 O4 Ca1 86.97(16) 13 13
Ca1 O4 Ca1 104.87(7) . 13
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.238(3) .
C1 O4 1.260(3) 13
C1 C4 1.507(4) .
C1 Ca1 2.884(3) .
C2 C4 1.390(3) 7_544
C2 C4 1.390(3) .
C3 C5 1.384(3) .
C3 C4 1.392(4) .
C5 C3 1.384(3) 7_544
C5 N4 1.445(5) .
C6 O1 1.261(3) .
C6 O2 1.262(3) .
C6 C10 1.498(4) .
C6 Ca1 2.838(3) .
C7 C10 1.396(3) 12_655
C7 C10 1.396(3) .
C8 N1 1.296(4) .
C8 N4 1.349(4) 6_545
C9 C11 1.386(3) .
C9 C11 1.386(3) 12_655
C9 N2 1.425(5) .
C10 C11 1.369(4) .
C12 N2 1.315(5) .
C12 N3 1.328(6) .
Ca1 O4 2.3399(18) .
Ca1 O1 2.4164(16) 7_545
Ca1 O3 2.423(2) .
Ca1 O5 2.430(2) .
Ca1 O2 2.462(2) .
Ca1 O1 2.5360(17) .
Ca1 N1 2.543(3) .
Ca1 O4 2.662(2) 13
Ca1 Ca1 3.9698(11) 13
Ca1 Ca1 3.9880(11) 7_545
N1 N1 1.376(5) 7_545
N2 C12 1.315(5) 12_655
N3 N3 1.299(8) 12_655
N4 C8 1.349(4) 6_544
N4 C8 1.349(4) 4
O1 Ca1 2.4163(16) 7_545
O4 C1 1.260(3) 13
O4 Ca1 2.662(2) 13
