Hexacyano octahedral metallic clusters as versatile building blocks in the design of extended polymeric framework and clustomesogens
Maria Amela-Cortes; Stephane Cordier; Nikolay G. Naumov; Cristelle Meriadec; Franck Artzner; Yann Molard; Journal of Materials Chemistry C 2 (2014) 9813–9823; doi:10.1039/C4TC02098G

data_7233933
_publ_section_title
;
 Hexacyano octahedral metallic clusters as versatile building blocks in
 the design of extended polymeric framework and clustomesogens
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9813
_journal_page_last               9823
_journal_paper_doi               10.1039/C4TC02098G
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C6 H4 Br8 Cd Mo6 N6 O2'
_chemical_formula_weight         1519.47
_space_group_IT_number           74
_space_group_name_Hall           '-I 2 2a'
_space_group_name_H-M_alt        'I m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2 2a'
_symmetry_space_group_name_H-M   'I m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6047(3)
_cell_length_b                   13.7982(5)
_cell_length_c                   19.7050(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2883.35(17)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10141
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.475
_diffrn_reflns_theta_min         6.955
_exptl_absorpt_coefficient_mu    14.349
_exptl_absorpt_correction_T_max  0.7057
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.5
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.964
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+2.1605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1866
_reflns_number_total             2266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2014-2-9813.cif
_cod_data_source_block           filt1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7233933
_shelx_estimated_absorpt_t_min   0.1788
_shelx_estimated_absorpt_t_max   0.488