#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506018.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_4506018
loop_
_publ_author_name
'Plonka, Anna M.'
'Banerjee, Debasis'
'Parise, John B.'
_publ_section_title
;
 Effect of Ligand Structural Isomerism in Formation of Calcium
 Coordination Networks
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2460
_journal_paper_doi               10.1021/cg300093h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C7 H5 Ca N O5'
_chemical_formula_weight         223.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b 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            8
_cell_length_a                   11.355(5)
_cell_length_b                   7.443(3)
_cell_length_c                   18.452(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1559.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9724
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Shieldrick 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.3342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                1431
_reflns_number_total             1702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300093h_si_002.cif
_cod_data_source_block           Ca2_5PDC_H2O
_cod_original_cell_volume        1559.4(13)
_cod_original_sg_symbol_Hall     'P 2ac 2ab'
_cod_database_code               4506018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
H2W H 0.2832 0.2503 0.7159 0.115(14) Uiso 1 1 d .
Ca Ca 0.52945(3) 0.11210(4) 0.707862(18) 0.01878(15) Uani 1 1 d .
O1 O 0.60898(11) 0.41882(15) 0.72473(7) 0.0221(3) Uani 1 1 d .
C6 C 0.53622(15) 0.2509(2) 0.52051(9) 0.0210(4) Uani 1 1 d .
H6 H 0.4742 0.1712 0.5134 0.025 Uiso 1 1 calc R
O3 O 0.50289(15) 0.11628(17) 0.37724(8) 0.0340(3) Uani 1 1 d .
C2 C 0.65354(16) 0.4134(2) 0.59826(9) 0.0198(4) Uani 1 1 d .
N1 N 0.56360(13) 0.29680(18) 0.58885(7) 0.0196(3) Uani 1 1 d .
O2 O 0.76809(12) 0.56737(17) 0.68660(7) 0.0269(3) Uani 1 1 d .
C7 C 0.55921(16) 0.2601(2) 0.38361(9) 0.0212(4) Uani 1 1 d .
C1 C 0.67975(15) 0.4708(2) 0.67600(9) 0.0185(3) Uani 1 1 d .
C5 C 0.59553(16) 0.3161(2) 0.45940(9) 0.0206(4) Uani 1 1 d .
C3 C 0.71890(18) 0.4808(3) 0.54114(9) 0.0286(4) Uani 1 1 d .
H3 H 0.7820 0.5575 0.5498 0.034 Uiso 1 1 calc R
O1W O 0.35420(14) 0.2811(2) 0.69692(9) 0.0462(4) Uani 1 1 d .
C4 C 0.68918(18) 0.4326(3) 0.47051(10) 0.0281(4) Uani 1 1 d .
H4 H 0.7315 0.4778 0.4314 0.034 Uiso 1 1 calc R
O4 O 0.58879(13) 0.36313(16) 0.33243(7) 0.0292(3) Uani 1 1 d .
H1W H 0.354(2) 0.383(3) 0.6829(14) 0.044 Uiso 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 Ca O2 86.50(6) 5_656 8_755
O3 Ca O1W 101.35(7) 5_656 .
O2 Ca O1W 151.99(5) 8_755 .
O3 Ca O4 137.81(5) 5_656 7_566
O2 Ca O4 84.06(5) 8_755 7_566
O1W Ca O4 106.09(6) . 7_566
O3 Ca O1 79.34(6) 5_656 3_646
O2 Ca O1 128.56(5) 8_755 3_646
O1W Ca O1 79.44(6) . 3_646
O4 Ca O1 75.00(5) 7_566 3_646
O3 Ca O1 144.17(5) 5_656 .
O2 Ca O1 78.18(5) 8_755 .
O1W Ca O1 80.04(6) . .
O4 Ca O1 72.93(4) 7_566 .
O1 Ca O1 134.99(3) 3_646 .
O3 Ca N1 80.91(6) 5_656 .
O2 Ca N1 77.88(5) 8_755 .
O1W Ca N1 76.92(5) . .
O4 Ca N1 136.08(5) 7_566 .
O1 Ca N1 145.37(5) 3_646 .
O1 Ca N1 64.36(5) . .
O3 Ca C1 124.17(5) 5_656 .
O2 Ca C1 64.52(5) 8_755 .
O1W Ca C1 89.40(6) . .
O4 Ca C1 87.85(5) 7_566 .
O1 Ca C1 155.84(4) 3_646 .
O1 Ca C1 20.85(4) . .
N1 Ca C1 48.24(4) . .
O3 Ca Ca 152.82(4) 5_656 3_656
O2 Ca Ca 110.59(3) 8_755 3_656
O1W Ca Ca 53.86(5) . 3_656
O4 Ca Ca 67.18(3) 7_566 3_656
O1 Ca Ca 103.57(4) 3_646 3_656
O1 Ca Ca 34.12(3) . 3_656
N1 Ca Ca 82.27(4) . 3_656
C1 Ca Ca 53.28(4) . 3_656
O3 Ca Ca 64.46(5) 5_656 3_646
O2 Ca Ca 95.42(4) 8_755 3_646
O1W Ca Ca 112.28(5) . 3_646
O4 Ca Ca 75.63(4) 7_566 3_646
O1 Ca Ca 34.24(3) 3_646 3_646
O1 Ca Ca 148.38(4) . 3_646
N1 Ca Ca 145.16(3) . 3_646
C1 Ca Ca 155.52(3) . 3_646
Ca Ca Ca 131.08(3) 3_656 3_646
C1 O1 Ca 125.75(10) . 3_656
C1 O1 Ca 115.08(10) . .
Ca O1 Ca 111.64(5) 3_656 .
N1 C6 C5 123.82(16) . .
C7 O3 Ca 139.73(13) . 5_656
N1 C2 C3 122.71(16) . .
N1 C2 C1 116.61(14) . .
C3 C2 C1 120.68(15) . .
C6 N1 C2 117.32(14) . .
C6 N1 Ca 128.27(11) . .
C2 N1 Ca 109.94(11) . .
C1 O2 Ca 152.97(12) . 8_765
O3 C7 O4 125.80(16) . .
O3 C7 C5 117.41(15) . .
O4 C7 C5 116.79(15) . .
O2 C1 O1 125.02(16) . .
O2 C1 C2 117.69(15) . .
O1 C1 C2 117.28(15) . .
O2 C1 Ca 150.84(12) . .
O1 C1 Ca 44.07(8) . .
C2 C1 Ca 80.58(9) . .
C4 C5 C6 117.80(15) . .
C4 C5 C7 121.10(15) . .
C6 C5 C7 121.10(16) . .
C2 C3 C4 119.31(17) . .
C5 C4 C3 118.99(17) . .
C7 O4 Ca 133.47(12) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca O3 2.3430(15) 5_656
Ca O2 2.3558(17) 8_755
Ca O1W 2.3628(18) .
Ca O4 2.4023(16) 7_566
Ca O1 2.4672(14) 3_646
Ca O1 2.4745(15) .
Ca N1 2.6196(17) .
Ca C1 3.222(2) .
Ca Ca 4.0882(16) 3_656
Ca Ca 4.0882(16) 3_646
O1 C1 1.266(2) .
O1 Ca 2.4672(14) 3_656
C6 N1 1.343(2) .
C6 C5 1.400(2) .
O3 C7 1.252(2) .
O3 Ca 2.3430(15) 5_656
C2 N1 1.351(2) .
C2 C3 1.383(2) .
C2 C1 1.526(2) .
O2 C1 1.250(2) .
O2 Ca 2.3558(17) 8_765
C7 O4 1.262(2) .
C7 C5 1.516(2) .
C5 C4 1.387(3) .
C3 C4 1.393(3) .
O4 Ca 2.4023(16) 7_565
