A New Polycatenated 3D Array of Interlaced 2D Brickwall Layers and 1D Molecular Ladders in [Mn2(bix)3(NO3)4]·2CHCl3[bix = 1,4-bis(imidazol-1-ylmethyl)benzene] That Undergoes Supramolecular Isomerization upon Guest Removal
Carlucci, Lucia; Ciani, Gianfranco; Maggini, Simona; Proserpio, Davide M.; Crystal Growth & Design 8 (2008) 162–; doi:10.1021/cg700884q

data_4503249
_publ_section_title
;
 A New Polycatenated 3D Array of Interlaced 2D Brickwall Layers and 1D
 Molecular Ladders in [Mn2(bix)3(NO3)4]&#x00B7;2CHCl3[bix =
 1,4-bis(imidazol-1-ylmethyl)benzene] That Undergoes Supramolecular
 Isomerization upon Guest Removal
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              162
_journal_paper_doi               10.1021/cg700884q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C44 H44 Cl6 Mn2 N16 O12'
_chemical_formula_weight         1311.53
_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
_cell_angle_alpha                64.468(2)
_cell_angle_beta                 79.160(2)
_cell_angle_gamma                79.482(2)
_cell_formula_units_Z            2
_cell_length_a                   14.120(2)
_cell_length_b                   14.443(2)
_cell_length_c                   15.428(2)
_cell_measurement_reflns_used    1852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     2770.1(7)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36071
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0025(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         14090
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2511
_refine_ls_R_factor_obs          0.0948
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3342
_refine_ls_wR_factor_obs         0.2510
_reflns_number_observed          4853
_reflns_number_total             14090
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg700884q-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2770.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503249
_diffrn_measurement_domega       0.50
_diffrn_measurement_rtime        15