#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:25:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026397.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_7026397
loop_
_publ_author_name
'Lin, Jian-Di'
'Wu, Shu-Ting'
'Li, Zhi-Hua'
'Du, Shao-Wu'
_publ_section_title
;
 Syntheses, topological analyses, and NLO-active properties of new
 Cd(II)/M(II) (M = Ca, Sr) metal-organic frameworks based on R-isophthalic
 acids (R = H, OH, and t-Bu).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10719
_journal_page_last               10728
_journal_paper_doi               10.1039/c0dt00390e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C16 H12 Ca Cd O12, 2(C2 H7 N)'
_chemical_formula_sum            'C16 H12 Ca Cd O12'
_chemical_formula_weight         548.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           120
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_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                   19.6226(4)
_cell_length_b                   19.6226(4)
_cell_length_c                   14.2086(6)
_cell_measurement_reflns_used    7799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.2214
_cell_volume                     5471.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20086
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0357
_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)+(0.0623P)²+11.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                3035
_reflns_number_total             3119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00390e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I-4c2
_cod_database_code               7026397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
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
Cd1 Cd -0.267766(10) 0.232234(10) 0.0000 0.02265(11) Uani 1 2 d S
Ca1 Ca -0.79746(3) 0.20254(3) -0.2500 0.0248(2) Uani 1 2 d S
O1 O -0.34116(13) 0.22991(14) -0.1262(2) 0.0298(6) Uani 1 1 d .
O2 O -0.39717(13) 0.22086(16) 0.0063(3) 0.0392(6) Uani 1 1 d .
O3 O -0.65550(15) 0.26864(17) -0.0359(2) 0.0403(8) Uani 1 1 d .
O4 O -0.70288(14) 0.22128(19) -0.1603(2) 0.0430(8) Uani 1 1 d .
O5 O -0.5046(2) 0.1753(2) -0.3797(2) 0.0600(10) Uani 1 1 d .
H5 H -0.5362 0.1906 -0.4110 0.090 Uiso 1 1 calc R
O6W O -0.8857(2) 0.1743(3) -0.3516(5) 0.0976(18) Uani 1 1 d .
H6WB H -0.9212 0.1521 -0.3363 0.117 Uiso 1 1 d R
H6WA H -0.8770 0.1894 -0.4063 0.146 Uiso 1 1 d R
C1 C -0.39670(19) 0.2224(2) -0.0818(2) 0.0276(7) Uani 1 1 d .
C2 C -0.65189(19) 0.2385(2) -0.1149(3) 0.0306(8) Uani 1 1 d .
C3 C -0.46075(18) 0.2167(2) -0.1379(3) 0.0294(7) Uani 1 1 d .
C4 C -0.4554(2) 0.1974(2) -0.2326(3) 0.0350(9) Uani 1 1 d .
H4 H -0.4129 0.1877 -0.2583 0.042 Uiso 1 1 calc R
C5 C -0.5133(2) 0.1927(2) -0.2878(3) 0.0368(9) Uani 1 1 d .
C6 C -0.57678(19) 0.2060(2) -0.2493(3) 0.0349(8) Uani 1 1 d .
H6 H -0.6157 0.2019 -0.2862 0.042 Uiso 1 1 calc R
C7 C -0.58237(19) 0.2256(2) -0.1551(3) 0.0301(8) Uani 1 1 d .
C8 C -0.5241(2) 0.2303(2) -0.0992(3) 0.0323(8) Uani 1 1 d .
H8 H -0.5278 0.2425 -0.0361 0.039 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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 Cd1 O3 93.76(17) 4_565 13_554
O3 Cd1 O1 100.97(11) 4_565 .
O3 Cd1 O1 115.72(11) 13_554 .
O3 Cd1 O1 115.72(11) 4_565 15_454
O3 Cd1 O1 100.97(11) 13_554 15_454
O1 Cd1 O1 125.66(13) . 15_454
O3 Cd1 O2 94.00(11) 4_565 .
O3 Cd1 O2 167.72(12) 13_554 .
O1 Cd1 O2 53.30(11) . .
O1 Cd1 O2 84.16(11) 15_454 .
O3 Cd1 O2 167.72(12) 4_565 15_454
O3 Cd1 O2 94.00(11) 13_554 15_454
O1 Cd1 O2 84.16(11) . 15_454
O1 Cd1 O2 53.30(11) 15_454 15_454
O2 Cd1 O2 80.03(14) . 15_454
O3 Cd1 Ca1 86.65(8) 4_565 4_565
O3 Cd1 Ca1 83.23(9) 13_554 4_565
O1 Cd1 Ca1 158.68(7) . 4_565
O1 Cd1 Ca1 35.54(7) 15_454 4_565
O2 Cd1 Ca1 106.72(9) . 4_565
O2 Cd1 Ca1 84.84(9) 15_454 4_565
O3 Cd1 Ca1 83.23(9) 4_565 11_444
O3 Cd1 Ca1 86.65(8) 13_554 11_444
O1 Cd1 Ca1 35.54(7) . 11_444
O1 Cd1 Ca1 158.68(7) 15_454 11_444
O2 Cd1 Ca1 84.84(9) . 11_444
O2 Cd1 Ca1 106.72(9) 15_454 11_444
Ca1 Cd1 Ca1 165.171(8) 4_565 11_444
O4 Ca1 O4 92.88(18) . 7_464
O4 Ca1 O6W 173.08(17) . .
O4 Ca1 O6W 88.11(18) 7_464 .
O4 Ca1 O6W 88.11(18) . 7_464
O4 Ca1 O6W 173.08(17) 7_464 7_464
O6W Ca1 O6W 91.7(3) . 7_464
O4 Ca1 O1 77.81(10) . 13_454
O4 Ca1 O1 91.04(11) 7_464 13_454
O6W Ca1 O1 109.03(16) . 13_454
O6W Ca1 O1 82.47(17) 7_464 13_454
O4 Ca1 O1 91.04(11) . 12_454
O4 Ca1 O1 77.81(10) 7_464 12_454
O6W Ca1 O1 82.47(17) . 12_454
O6W Ca1 O1 109.03(16) 7_464 12_454
O1 Ca1 O1 163.90(14) 13_454 12_454
O4 Ca1 Cd1 45.76(8) . 3_455
O4 Ca1 Cd1 102.86(8) 7_464 3_455
O6W Ca1 Cd1 140.53(15) . 3_455
O6W Ca1 Cd1 73.03(16) 7_464 3_455
O1 Ca1 Cd1 34.47(6) 13_454 3_455
O1 Ca1 Cd1 136.71(8) 12_454 3_455
O4 Ca1 Cd1 102.86(8) . 12_454
O4 Ca1 Cd1 45.76(8) 7_464 12_454
O6W Ca1 Cd1 73.03(16) . 12_454
O6W Ca1 Cd1 140.53(15) 7_464 12_454
O1 Ca1 Cd1 136.71(8) 13_454 12_454
O1 Ca1 Cd1 34.47(6) 12_454 12_454
Cd1 Ca1 Cd1 139.67(3) 3_455 12_454
O4 Ca1 H6WA 159.4 . .
O4 Ca1 H6WA 73.4 7_464 .
O6W Ca1 H6WA 17.1 . .
O6W Ca1 H6WA 107.4 7_464 .
O1 Ca1 H6WA 116.8 13_454 .
O1 Ca1 H6WA 71.4 12_454 .
Cd1 Ca1 H6WA 151.2 3_455 .
Cd1 Ca1 H6WA 56.5 12_454 .
C1 O1 Cd1 98.8(2) . .
C1 O1 Ca1 138.4(2) . 11_444
Cd1 O1 Ca1 109.99(10) . 11_444
C1 O2 Cd1 87.5(2) . .
C2 O3 Cd1 104.5(3) . 3_455
C2 O4 Ca1 173.2(3) . .
C5 O5 H5 109.5 . .
Ca1 O6W H6WB 125.1 . .
Ca1 O6W H6WA 109.6 . .
H6WB O6W H6WA 125.3 . .
O2 C1 O1 120.4(3) . .
O2 C1 C3 121.7(3) . .
O1 C1 C3 117.8(3) . .
O4 C2 O3 122.8(4) . .
O4 C2 C7 119.4(4) . .
O3 C2 C7 117.8(4) . .
C8 C3 C4 120.1(3) . .
C8 C3 C1 121.9(3) . .
C4 C3 C1 118.0(3) . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
O5 C5 C4 117.2(4) . .
O5 C5 C6 122.6(4) . .
C4 C5 C6 120.2(4) . .
C5 C6 C7 120.0(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 120.0(4) . .
C8 C7 C2 121.1(4) . .
C6 C7 C2 118.9(3) . .
C3 C8 C7 119.7(4) . .
C3 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.261(3) 4_565
Cd1 O3 2.261(3) 13_554
Cd1 O1 2.301(3) .
Cd1 O1 2.301(3) 15_454
Cd1 O2 2.551(3) .
Cd1 O2 2.551(3) 15_454
Cd1 Ca1 3.8204(4) 4_565
Cd1 Ca1 3.8204(4) 11_444
Ca1 O4 2.282(3) .
Ca1 O4 2.282(3) 7_464
Ca1 O6W 2.321(5) .
Ca1 O6W 2.321(5) 7_464
Ca1 O1 2.363(3) 13_454
Ca1 O1 2.363(3) 12_454
Ca1 Cd1 3.8204(4) 3_455
Ca1 Cd1 3.8204(4) 12_454
Ca1 H6WA 2.7266 .
O1 C1 1.268(4) .
O1 Ca1 2.363(3) 11_444
O2 C1 1.252(5) .
O3 C2 1.271(5) .
O3 Cd1 2.261(3) 3_455
O4 C2 1.237(5) .
O5 C5 1.362(5) .
O5 H5 0.8200 .
O6W H6WB 0.8500 .
O6W H6WA 0.8500 .
C1 C3 1.493(5) .
C2 C7 1.501(5) .
C3 C8 1.385(5) .
C3 C4 1.402(5) .
C4 C5 1.384(6) .
C4 H4 0.9300 .
C5 C6 1.385(5) .
C6 C7 1.396(6) .
C6 H6 0.9300 .
C7 C8 1.396(5) .
C8 H8 0.9300 .
