Metal-directed topological diversity of three fluorescent metal‒organic frameworks based on a new tetracarboxylate strut
Lou, Xin-Hua; Xu, Chen; Li, Hong-Mei; Wang, Zhi-Qiang; Guo, Hui; Xue, Dong-Xu; CrystEngComm 15 (2013) 4606–; doi:10.1039/c3ce40443a

data_7210200
_publ_section_title
;
 Metal-directed topological diversity of three fluorescent metal--organic
 frameworks based on a new tetracarboxylate strut
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4606
_journal_paper_doi               10.1039/c3ce40443a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H12 Cd2 O11, O'
_chemical_formula_sum            'C16 H14 Cd2 O12'
_chemical_formula_weight         623.07
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-22
_audit_creation_method
;
Olex2 1.2
(compiled Nov 5 2012 18:22:26, GUI svn.r4372)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8567(3)
_cell_length_b                   8.9378(2)
_cell_length_c                   16.0555(4)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9531
_cell_measurement_theta_min      2.9343
_cell_volume                     1807.18(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -63.00 -13.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 107.0000 78.0000 50
2 omega 14.00 60.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7104 -107.0000 -78.0000 46
3 omega -48.00 73.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7104 0.0000 -180.0000 121
4 omega -10.00 15.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7104 77.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0235313000
_diffrn_orient_matrix_UB_12      -0.0672186000
_diffrn_orient_matrix_UB_13      -0.0183269000
_diffrn_orient_matrix_UB_21      0.0492118000
_diffrn_orient_matrix_UB_22      -0.0375513000
_diffrn_orient_matrix_UB_23      0.0127941000
_diffrn_orient_matrix_UB_31      -0.0140141000
_diffrn_orient_matrix_UB_32      -0.0191786000
_diffrn_orient_matrix_UB_33      0.0391845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7811
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0301
_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/[\s^2^(Fo^2^)+(0.0238P)^2^+1.3864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                3156
_reflns_number_total             3680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40443a.txt
_cod_data_source_block           lxh20121016
_cod_original_cell_volume        1807.17(7)
_cod_database_code               7210200
_chemical_oxdiff_formula         C20H20N4O4Cd1Cl2
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
H9 of C9, H12 of C12, H2 of C2, H11 of C11, H8 of C8, H4 of C4, {H10A,H11A,
H10B,H11B} of O12
At 1.5 times of:
{H9A,H9B} of O9
2. Restrained distances
O10-H10A
0.85 with sigma of 0.02
O10-H10B
0.85 with sigma of 0.02
O11-H11B
0.85 with sigma of 0.02
O11-H11A
0.85 with sigma of 0.02
3.a Riding coordinates:
O12(H10A,H11A,H10B,H11B)
3.b Rotating group:
O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
C4(H4), C2(H2), C12(H12), C8(H8), C11(H11), C9(H9)
;