#------------------------------------------------------------------------------
#$Date: 2016-03-22 09:27:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178869 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224678.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_7224678
loop_
_publ_author_name
'Ugale, Bharat'
'Nagaraja, C. M.'
_publ_section_title
;
 Construction of 2D interwoven and 3D metal--organic frameworks (MOFs) of
 Cd(ii): the effect of ancillary ligands on the structure and the
 catalytic performance for the Knoevenagel reaction
;
_journal_issue                   34
_journal_name_full               'RSC Adv.'
_journal_page_first              28854
_journal_paper_doi               10.1039/C6RA01647B
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C20 H20 Cd N4 O5'
_chemical_formula_sum            'C20 H20 Cd N4 O5'
_chemical_formula_weight         508.80
_chemical_name_common            Cd-muc-4bpdh
_chemical_name_systematic        'Cd-MOF 3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-27 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.551(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7731(11)
_cell_length_b                   18.9394(14)
_cell_length_c                   8.7562(6)
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.6
_cell_volume                     2065.1(3)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11876
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_min         2.567
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Room temperature layering method'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0733
_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/[σ²(Fo²)+(0.0483P)²+13.4203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1528
_reflns_number_total             2529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra01647b2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7224678
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 0.39032(3) 0.2500 0.0314(2) Uani 1 2 d S T P
N1 N -0.1715(4) 0.4015(3) -0.0192(7) 0.0380(13) Uani 1 1 d . . .
O1 O 0.0563(4) 0.4021(2) 0.0359(6) 0.0446(12) Uani 1 1 d . . .
N2 N -0.4542(5) 0.4442(3) -0.6629(7) 0.0554(17) Uani 1 1 d . . .
O2 O 0.0806(4) 0.3002(2) 0.1678(7) 0.0519(13) Uani 1 1 d . . .
O1W O 0.0000 0.5134(3) 0.2500 0.0476(18) Uani 1 2 d S T P
H1W1 H -0.0586 0.5379 0.1579 0.057 Uiso 0.5 1 calc R U P
H1W2 H 0.0586 0.5379 0.3421 0.057 Uiso 0.5 1 calc R U P
C6 C -0.3624(5) 0.4089(3) -0.3589(8) 0.0366(16) Uani 1 1 d . . .
C4 C -0.2525(6) 0.3579(4) -0.0654(9) 0.0434(17) Uani 1 1 d . . .
H1 H -0.2440 0.3240 0.0183 0.052 Uiso 1 1 calc R U .
C9 C -0.4606(6) 0.4089(4) -0.5454(9) 0.0455(18) Uani 1 1 d . . .
C5 C -0.3492(6) 0.3601(4) -0.2316(9) 0.0468(19) Uani 1 1 d . . .
H5 H -0.4044 0.3290 -0.2568 0.056 Uiso 1 1 calc R U .
C1 C 0.0916(6) 0.3398(3) 0.0652(8) 0.0374(16) Uani 1 1 d . . .
C8 C -0.1865(6) 0.4497(4) -0.1430(9) 0.0440(18) Uani 1 1 d . . .
H2 H -0.1315 0.4815 -0.1136 0.053 Uiso 1 1 calc R U .
C7 C -0.2791(6) 0.4542(4) -0.3106(9) 0.0430(17) Uani 1 1 d . . .
H3 H -0.2854 0.4883 -0.3923 0.052 Uiso 1 1 calc R U .
C2 C 0.1489(6) 0.3153(4) -0.0202(10) 0.050(2) Uani 1 1 d . . .
H8 H 0.1356 0.3392 -0.1231 0.060 Uiso 1 1 calc R U .
C3 C 0.2183(6) 0.2617(4) 0.0379(11) 0.058(2) Uani 1 1 d . . .
H9 H 0.2278 0.2364 0.1366 0.069 Uiso 1 1 calc R U .
C10 C -0.5553(6) 0.3658(5) -0.5850(11) 0.081(3) Uani 1 1 d . . .
H10A H -0.5415 0.3441 -0.4754 0.121 Uiso 1 1 calc R U .
H10B H -0.6174 0.3956 -0.6335 0.121 Uiso 1 1 calc R U .
H10C H -0.5681 0.3298 -0.6718 0.121 Uiso 1 1 calc R U .
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'
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
O1W Cd1 N1 84.85(12) . .
O1W Cd1 N1 84.85(12) . 2
N1 Cd1 N1 169.7(2) . 2
O1W Cd1 O2 135.26(12) . 2
N1 Cd1 O2 85.67(18) . 2
N1 Cd1 O2 101.72(18) 2 2
O1W Cd1 O2 135.26(12) . .
N1 Cd1 O2 101.72(18) . .
N1 Cd1 O2 85.67(18) 2 .
O2 Cd1 O2 89.5(2) 2 .
O1W Cd1 O1 84.75(10) . 2
N1 Cd1 O1 97.62(17) . 2
N1 Cd1 O1 81.43(17) 2 2
O2 Cd1 O1 53.47(15) 2 2
O2 Cd1 O1 136.48(15) . 2
O1W Cd1 O1 84.75(10) . .
N1 Cd1 O1 81.43(17) . .
N1 Cd1 O1 97.62(18) 2 .
O2 Cd1 O1 136.48(15) 2 .
O2 Cd1 O1 53.47(15) . .
O1 Cd1 O1 169.5(2) 2 .
C4 N1 C8 116.6(6) . .
C4 N1 Cd1 123.7(4) . .
C8 N1 Cd1 119.3(4) . .
C1 O1 Cd1 91.9(4) . .
C9 N2 N2 115.7(7) . 2_453
C1 O2 Cd1 93.8(4) . .
C7 C6 C5 117.3(6) . .
C7 C6 C9 121.5(6) . .
C5 C6 C9 121.0(6) . .
N1 C4 C5 123.6(6) . .
N2 C9 C10 124.7(6) . .
N2 C9 C6 115.7(6) . .
C10 C9 C6 119.6(7) . .
C6 C5 C4 119.0(6) . .
O2 C1 O1 120.7(6) . .
O2 C1 C2 120.7(6) . .
O1 C1 C2 118.6(6) . .
N1 C8 C7 123.0(6) . .
C6 C7 C8 120.5(6) . .
C3 C2 C1 125.4(7) . .
C2 C3 C3 126.9(10) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.331(6) .
Cd1 N1 2.365(5) .
Cd1 N1 2.365(5) 2
Cd1 O2 2.402(5) 2
Cd1 O2 2.402(5) .
Cd1 O1 2.436(5) 2
Cd1 O1 2.436(5) .
N1 C4 1.325(8) .
N1 C8 1.341(8) .
O1 C1 1.259(7) .
N2 C9 1.273(9) .
N2 N2 1.392(11) 2_453
O2 C1 1.246(8) .
C6 C7 1.367(9) .
C6 C5 1.380(9) .
C6 C9 1.491(9) .
C4 C5 1.387(9) .
C9 C10 1.491(11) .
C1 C2 1.474(10) .
C8 C7 1.368(9) .
C2 C3 1.334(10) .
C3 C3 1.477(15) 7
