#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:28:07 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349714.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_4349714
loop_
_publ_author_name
'Déniz, Mariadel'
'Pasán, Jorge'
'Rasines, Beatriz'
'Lorenzo-Luis, Pablo'
'Lahoz, Fernando'
'Vera-Gonzales, Corina'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Cadmium(ii) coordination polymers based on substituted malonic acid:
 synthesis, characterization and photoluminescence properties
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1384
_journal_paper_doi               10.1039/C7QI00212B
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C5 H8 Cd O5'
_chemical_formula_weight         260.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.520(2)
_cell_length_b                   9.2650(19)
_cell_length_c                   7.8960(16)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.243
_cell_measurement_theta_min      3.779
_cell_volume                     744.3(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.738
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3686
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        26.283
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_min         3.779
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.366
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0444
_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)+(0.0716P)²+3.8732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1526
_reflns_number_total             1553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00212b2.cif
_cod_data_source_block           Etmal_Cd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349714
_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.
;
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.703
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.88698(3) 0.34153(3) 0.48498(4) 0.0146(2) Uani 1 1 d . .
O1 O 0.8344(4) 0.3907(4) 0.9742(5) 0.0267(8) Uani 1 1 d . .
O3 O 0.9386(4) 0.7740(4) 0.7696(5) 0.0231(8) Uani 1 1 d . .
O1W O 0.7712(3) 0.4909(4) 0.2715(4) 0.0178(7) Uani 1 1 d D .
O2 O 0.7719(5) 0.3423(4) 0.6913(6) 0.0254(9) Uani 1 1 d . .
O4 O 0.9420(3) 0.5748(3) 0.6156(4) 0.0138(6) Uani 1 1 d . .
C1 C 0.7955(5) 0.4293(5) 0.8154(6) 0.0179(9) Uani 1 1 d . .
C2 C 0.7834(6) 0.5931(5) 0.7863(8) 0.0260(11) Uani 1 1 d . .
H2 H 0.7870 0.6400 0.9015 0.031 Uiso 1 1 calc R U
C3 C 0.8967(5) 0.6506(4) 0.7197(6) 0.0143(9) Uani 1 1 d . .
C4 C 0.6565(6) 0.6356(7) 0.6601(10) 0.0363(14) Uani 1 1 d . .
H4A H 0.6501 0.5877 0.5462 0.044 Uiso 1 1 calc R U
H4B H 0.6560 0.7412 0.6411 0.044 Uiso 1 1 calc R U
C5 C 0.5353(7) 0.5931(9) 0.7284(16) 0.064(3) Uani 1 1 d . .
H5A H 0.4546 0.6226 0.6429 0.096 Uiso 1 1 calc R U
H5B H 0.5406 0.6416 0.8403 0.096 Uiso 1 1 calc R U
H5C H 0.5345 0.4883 0.7451 0.096 Uiso 1 1 calc R U
H1WA H 0.823(7) 0.570(6) 0.281(11) 0.05(2) Uiso 1 1 d D .
H1WB H 0.785(10) 0.454(11) 0.173(8) 0.07(3) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.7093 1.2919 '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
O1 Cd1 O2 81.76(13) 4_565 .
O1 Cd1 O1W 118.65(14) 4_565 .
O2 Cd1 O1W 104.32(15) . .
O1 Cd1 O4 121.86(13) 4_565 3_766
O2 Cd1 O4 149.76(13) . 3_766
O1W Cd1 O4 81.74(12) . 3_766
O1 Cd1 O3 84.82(14) 4_565 2_746
O2 Cd1 O3 81.86(16) . 2_746
O1W Cd1 O3 156.17(12) . 2_746
O4 Cd1 O3 81.95(12) 3_766 2_746
O1 Cd1 O4 156.96(12) 4_565 .
O2 Cd1 O4 78.64(11) . .
O1W Cd1 O4 78.26(12) . .
O4 Cd1 O4 73.62(12) 3_766 .
O3 Cd1 O4 80.54(12) 2_746 .
C1 O1 Cd1 109.0(3) . 4_566
C3 O3 Cd1 129.1(3) . 2_756
C1 O2 Cd1 122.1(3) . .
C3 O4 Cd1 120.0(3) . 3_766
C3 O4 Cd1 133.6(3) . .
Cd1 O4 Cd1 106.38(12) 3_766 .
O2 C1 O1 123.1(5) . .
O2 C1 C2 122.0(5) . .
O1 C1 C2 114.8(4) . .
C4 C2 C3 108.8(5) . .
C4 C2 C1 112.6(5) . .
C3 C2 C1 110.8(4) . .
O3 C3 O4 123.5(5) . .
O3 C3 C2 117.1(4) . .
O4 C3 C2 119.4(4) . .
C2 C4 C5 111.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.218(4) 4_565
Cd1 O2 2.264(4) .
Cd1 O1W 2.279(3) .
Cd1 O4 2.279(3) 3_766
Cd1 O3 2.389(4) 2_746
Cd1 O4 2.401(3) .
O1 C1 1.268(6) .
O1 Cd1 2.218(4) 4_566
O3 C3 1.253(6) .
O3 Cd1 2.389(4) 2_756
O2 C1 1.244(6) .
O4 C3 1.263(6) .
O4 Cd1 2.279(3) 3_766
C1 C2 1.535(6) .
C2 C4 1.501(9) .
C2 C3 1.517(7) .
C4 C5 1.556(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3 0.90(2) 1.91(2) 2.803(5) 171(8) 4_575
O1W H1WB O1 0.90(2) 1.87(2) 2.758(5) 173(10) 1_554
