A new modification of an old framework: Hofmann layers with unusual tetracyanidometallate groups.
Keene, Tony D.; Murphy, Michael J.; Price, Jason R.; Price, David J.; Kepert, Cameron J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11621–11628; doi:10.1039/c1dt11183c

data_7017078
_publ_section_title
;
 A new modification of an old framework: Hofmann layers with unusual
 tetracyanidometallate groups.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11621
_journal_page_last               11628
_journal_paper_doi               10.1039/c1dt11183c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C14 H8 Mn2 N7 O, 2(O)'
_chemical_formula_sum            'C14 H8 Mn2 N7 O3'
_chemical_formula_weight         432.14
_chemical_melting_point          ?
_chemical_name_common            'MnMn(bpy) Hofmann'
_chemical_name_systematic
;
{[Mn(H~2~O)(bpy)~0.5~][Mn(N)(CN)~4~(bpy)~0.5~]
.2H~2~O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3620(15)
_cell_length_b                   18.015(4)
_cell_length_c                   13.908(3)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      13.27
_cell_measurement_theta_min      3.32
_cell_volume                     1844.5(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'BluIce (McPhilips et al. 2002)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Diamond 3.2g (Crystal Impact, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92 (Altomare, 1994)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Australian Synchrotron MX-1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71246
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25461
_diffrn_reflns_theta_full        26.92
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+20.7701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                3770
_reflns_number_total             3784
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11183c.txt
_cod_data_source_block           pc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017078