Self-assembled metallo-macrocycle based coordination polymers with unsymmetrical amide ligands.
Abdul-Kadir, Maisara; Hanton, Lyall R.; Sumby, Christopher J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12374–12380; doi:10.1039/c1dt10853k

data_7017255
_publ_section_title
;
 Self-assembled metallo-macrocycle based coordination polymers with
 unsymmetrical amide ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12374
_journal_page_last               12380
_journal_paper_doi               10.1039/c1dt10853k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C13 H12 Cd N3 O6 S0.5'
_chemical_formula_weight         434.69
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.352(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5605(11)
_cell_length_b                   19.9973(12)
_cell_length_c                   19.0547(13)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7922
_cell_measurement_theta_min      2.5330
_cell_volume                     4286.0(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details
;
1 omega 12.00 77.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 23.2851 37.0000 -120.0000 65

2 omega 34.00 71.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 23.2851 179.0000 90.0000 37

3 omega 34.00 102.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 23.2851 179.0000 -180.0000 68

4 omega -9.00 73.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 23.2851 37.0000 -30.0000 82

5 omega -10.00 96.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 23.2851 77.0000 120.0000 106

6 omega 34.00 59.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 23.2851 179.0000 -90.0000 25

7 omega -99.00 51.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -23.7539 0.0000 -30.0000 150

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17934
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.449
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+202.9395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.2909
_reflns_number_gt                3195
_reflns_number_total             5550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10853k.txt
_cod_data_source_block           compound_15
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C13 H12 Cd N3 O6 S0.50'
_cod_database_code               7017255