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_7017252
_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 H16 Cd N4 O9'
_chemical_formula_weight         484.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.94(3)
_cell_angle_beta                 91.62(3)
_cell_angle_gamma                103.19(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1440(12)
_cell_length_b                   10.443(2)
_cell_length_c                   15.363(3)
_cell_measurement_reflns_used    10765
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.2021
_cell_measurement_theta_min      2.8120
_cell_volume                     902.1(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
1 omega 43.00 89.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- 18.9393 54.0000 -1.0000 46

2 omega -52.00 88.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- 18.9393 0.0000 -180.0000 140

3 omega -100.00 -60.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- -20.1111 179.0000 30.0000 40

4 omega -100.00 -57.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- -20.1111 179.0000 -150.0000 43

5 omega -79.00 12.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- -20.1111 -77.0000 -180.0000 91

6 omega -30.00 11.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- -20.1111 -77.0000 0.0000 41

7 omega 34.00 97.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- 18.9393 179.0000 150.0000 63

8 omega -9.00 92.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- 18.9393 37.0000 -30.0000 101

9 omega -54.00 46.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- 18.9393 -37.0000 -30.0000 100

10 omega -3.00 89.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- 18.9393 54.0000 145.0000 92

11 omega -100.00 -32.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- -20.1111 179.0000 60.0000 68

12 omega -100.00 -32.00 1.0000 11.0000
omega____ theta____ kappa____ phi______ frames
- -20.1111 179.0000 150.0000 68

;
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16419
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3782
_reflns_number_total             4401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10853k.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        902.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017252