Homo- and heterometallic planes, chains and cubanes.
Meally, Seán T; Taylor, Stephanie M.; Brechin, Euan K.; Piligkos, Stergios; Jones, Leigh F.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10315–10325; doi:10.1039/c3dt51131f

data_7023279
_publ_section_title
;
 Homo- and heterometallic planes, chains and cubanes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10315
_journal_page_last               10325
_journal_paper_doi               10.1039/c3dt51131f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H20 Cl Mn N2 O4'
_chemical_formula_weight         418.75
_chemical_name_common            '[Mn(immp)2(Cl)]n'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.731(3)
_cell_length_b                   12.851(3)
_cell_length_c                   9.6901(19)
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.8810
_cell_volume                     1757.4(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -86.00   12.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2341  -77.0000   90.0000 98
  2 omega  -64.00    6.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2341  118.0000 -110.0000 70
  3 omega   21.00   80.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5778   37.0000 -180.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0432298000
_diffrn_orient_matrix_UB_12      -0.0272360000
_diffrn_orient_matrix_UB_13      0.0276918000
_diffrn_orient_matrix_UB_21      -0.0250902000
_diffrn_orient_matrix_UB_22      -0.0478920000
_diffrn_orient_matrix_UB_23      -0.0112821000
_diffrn_orient_matrix_UB_31      0.0053628000
_diffrn_orient_matrix_UB_32      -0.0031228000
_diffrn_orient_matrix_UB_33      -0.0703240000
_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  0.0657
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4006
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.8810
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1068P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                1374
_reflns_number_total             1610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51131f.txt
_cod_data_source_block           sm138b-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1757.3(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7023279