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_7018495
_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 H26 Mn N6 O8, 4(H2 O)'
_chemical_formula_sum            'C22 H34 Mn N6 O12'
_chemical_formula_weight         629.49
_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                97.094(17)
_cell_angle_beta                 98.186(17)
_cell_angle_gamma                110.63(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2247(16)
_cell_length_b                   9.021(2)
_cell_length_c                   11.662(2)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    90
_cell_measurement_theta_max      29.098
_cell_measurement_theta_min      1.7924
_cell_volume                     691.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
SHELXTL (Sheldrick, 2008)'
;
_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
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
1 omega 4.26 186.01 0.2999 20.0000
omega____ theta____ kappa____ phi______ frames
- 30.0000 73.7542 -25.7441 606

2 omega 4.26 186.01 0.2999 20.0000
omega____ theta____ kappa____ phi______ frames
- 30.0000 73.7542 94.2567 606

3 omega 4.26 186.01 0.2999 20.0000
omega____ theta____ kappa____ phi______ frames
- 30.0000 73.7542 214.2547 606

4 omega 4.26 13.85 0.2999 20.0000
omega____ theta____ kappa____ phi______ frames
- 30.0000 73.7542 -25.7441 32
;
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0543959000
_diffrn_orient_matrix_UB_12      -0.0489768000
_diffrn_orient_matrix_UB_13      -0.0150139000
_diffrn_orient_matrix_UB_21      0.0881955000
_diffrn_orient_matrix_UB_22      0.0566980000
_diffrn_orient_matrix_UB_23      0.0387492000
_diffrn_orient_matrix_UB_31      -0.0269502000
_diffrn_orient_matrix_UB_32      -0.0412592000
_diffrn_orient_matrix_UB_33      0.0467608000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.117
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       needle
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.81
_refine_diff_density_rms         0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.0660
_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^)+(0.062P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                2178
_reflns_number_total             3410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12055k.txt
_cod_data_source_block           4
_cod_database_code               7018495
_chemical_oxdiff_formula         'C22 H36 Mn N6 O12'