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_7018496
_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 H24.28 Cu N6 O7.14, 16.86(H2 O)'
_chemical_formula_sum            'C22 H58 Cu N6 O24'
_chemical_formula_weight         854.28
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-06-02
_audit_creation_method
;
Olex2 1.1
(compiled Feb 15 2011 20:38:53, GUI svn.r3494)
;
_cell_angle_alpha                92.593(5)
_cell_angle_beta                 97.681(5)
_cell_angle_gamma                111.597(6)
_cell_formula_units_Z            1
_cell_length_a                   9.3009(6)
_cell_length_b                   10.5787(7)
_cell_length_c                   11.2121(7)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      74.42
_cell_measurement_theta_min      4.00
_cell_volume                     1011.17(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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 0.987
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
1 omega -71.00 20.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -43.7877 77.0000 -90.0000 91

2 omega -114.00 -20.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -43.7877 -77.0000 150.0000 94

3 omega -16.00 64.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 43.7877 -38.0000 -30.0000 80

4 omega 35.00 117.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -119.0000 44.0000 82

5 omega 41.00 77.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 0.0000 36

6 omega 84.00 158.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 77.0000 -120.0000 74

7 omega 72.00 157.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 15.0000 -180.0000 85

8 omega 36.00 63.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -41.0000 -120.0000 27

9 omega 100.00 158.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 45.0000 30.0000 58

10 omega 47.00 77.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -45.0000 -90.0000 30

11 omega 78.00 115.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -110.0000 -134.0000 37

12 omega 39.00 133.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -77.0000 -150.0000 94

13 omega 53.00 129.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -77.0000 60.0000 76

14 omega 32.00 59.00 1.0000 120.0000
omega____ theta____ kappa____ phi______ frames
- 105.8472 -110.0000 -134.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1032811000
_diffrn_orient_matrix_UB_12      -0.1481902000
_diffrn_orient_matrix_UB_13      -0.0513023000
_diffrn_orient_matrix_UB_21      0.1400640000
_diffrn_orient_matrix_UB_22      -0.0151054000
_diffrn_orient_matrix_UB_23      -0.0497582000
_diffrn_orient_matrix_UB_31      0.0479890000
_diffrn_orient_matrix_UB_32      -0.0510183000
_diffrn_orient_matrix_UB_33      0.1196616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.091
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6106
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.42
_diffrn_reflns_theta_min         4.00
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  1.018
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             453
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0502P)^2^+2.5789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                2874
_reflns_number_total             3903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12055k.txt
_cod_data_source_block           5
_cod_original_cell_volume        1011.18(11)
_cod_database_code               7018496
_chemical_oxdiff_formula         'C22 H24 N6 O6 Cu H24 O12'
_chemical_oxdiff_usercomment
'CUVRLD #9896 IN FOMBLIN FILM ON MICROMOUNT FOR VR/NRC'
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13