Supramolecular isomers of metal-organic frameworks: the role of a new mixed donor imidazolate-carboxylate tetradentate ligand.
Richards, Victoria J.; Argent, Stephen P.; Kewley, Adam; Blake, Alexander J.; Lewis, William; Champness, Neil R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4020–4026; doi:10.1039/c2dt12055k

data_7018491
_publ_section_title
;
 Supramolecular isomers of metal-organic frameworks: the role of a new
 mixed donor imidazolate-carboxylate tetradentate ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4020
_journal_page_last               4026
_journal_paper_doi               10.1039/c2dt12055k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C22 H24 N6 O6, 5(H2 O)'
_chemical_formula_sum            'C22 H34 N6 O11'
_chemical_formula_weight         558.55
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-08-25
_audit_creation_method
;
Olex2 1.1
(compiled Aug 18 2011 06:34:35, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1417(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.45636(11)
_cell_length_b                   8.63998(9)
_cell_length_c                   13.46297(15)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.36
_cell_measurement_theta_min      3.40
_cell_volume                     1286.34(2)
_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
;
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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
1 omega -23.00 59.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 43.9127 -38.0000 -60.0000 82

2 omega 14.00 111.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 43.9127 77.0000 90.0000 97

3 omega 26.00 57.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 43.9127 -46.0000 98.0000 31

4 omega 84.00 111.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 45.0000 0.0000 27

5 omega 38.00 65.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 30.0000 27

6 omega 38.00 63.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 150.0000 25

7 omega 87.00 119.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 45.0000 120.0000 32

8 omega 41.00 69.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 0.0000 28

9 omega 46.00 73.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 120.0000 27

10 omega 38.00 66.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 -30.0000 28

11 omega 126.00 155.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 45.0000 0.0000 29

12 omega 59.00 103.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -77.0000 60.0000 44

13 omega 111.00 136.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -77.0000 60.0000 25

14 omega 47.00 137.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -15.0000 -150.0000 90

15 omega 38.00 77.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 90.0000 39

16 omega -98.00 -2.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -43.9127 125.0000 -150.0000 96

17 omega 14.00 115.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 43.9127 77.0000 -90.0000 101

18 omega 14.00 115.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 43.9127 77.0000 -180.0000 101

19 omega 23.00 115.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 43.9127 38.0000 30.0000 92

20 omega 35.00 136.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -77.0000 30.0000 101

21 omega 35.00 136.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -77.0000 -120.0000 101

22 omega 76.00 158.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 77.0000 30.0000 82

23 omega 83.00 158.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 45.0000 90.0000 75

24 omega 83.00 158.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 45.0000 -90.0000 75
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0015104000
_diffrn_orient_matrix_UB_12      0.1004217000
_diffrn_orient_matrix_UB_13      0.0948902000
_diffrn_orient_matrix_UB_21      -0.1388323000
_diffrn_orient_matrix_UB_22      0.0122514000
_diffrn_orient_matrix_UB_23      -0.0346677000
_diffrn_orient_matrix_UB_31      -0.0104929000
_diffrn_orient_matrix_UB_32      -0.1468619000
_diffrn_orient_matrix_UB_33      0.0620768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_unetI/netI     0.007
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10819
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.00
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0377
_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^)+(0.057P)^2^+0.657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                2184
_reflns_number_total             2315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12055k.txt
_cod_data_source_block           biptah2
_cod_database_code               7018491
_chemical_oxdiff_usercomment
'CUVRLC #9610 IN FOMBLIN FILM ON MICROMOUNT FOR VJR/NRC'