Structural variation from 1D chains to 3D networks: a systematic study of coordination number effect on the construction of coordination polymers using the terepthaloylbisglycinate ligand
Kostakis, George E.; Casella, Luigi; Boudalis, Athanassios K.; Monzani, Enrico; Plakatouras, John C.; New Journal of Chemistry 35 (2011) 1060–; doi:10.1039/c0nj01009j

data_7052627
_publ_section_title
;
 Structural variation from 1D chains to 3D networks: a systematic study
 of coordination number effect on the construction of coordination
 polymers using the terepthaloylbisglycinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1060
_journal_paper_doi               10.1039/c0nj01009j
_journal_volume                  35
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H16 Cd1 N2 O9, 2(H2 O)'
_chemical_formula_sum            'C12 H20 Cd N2 O11'
_chemical_formula_weight         480.7
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-02-28T17:09:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8408(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9224(2)
_cell_length_b                   7.9698(2)
_cell_length_c                   30.1896(8)
_cell_measurement_reflns_used    15322
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     1661.82(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.11874
_diffrn_orient_matrix_UB_12      0.14927E-2
_diffrn_orient_matrix_UB_13      0.171256E-1
_diffrn_orient_matrix_UB_21      -0.799206E-1
_diffrn_orient_matrix_UB_22      -0.35099E-1
_diffrn_orient_matrix_UB_23      -0.272472E-1
_diffrn_orient_matrix_UB_31      0.218163E-1
_diffrn_orient_matrix_UB_32      -0.120455
_diffrn_orient_matrix_UB_33      0.81517E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7402
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.9
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.8216
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+2.8586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.046
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                1754
_reflns_number_total             1865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj01009j.txt
_cod_data_source_block           km0405
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7052627