An unusual (3,4)-connected cubic-C3N4 type network constructed with [FeIII(Tp)(CN)3]− (Tp− = hydrotris(pyrazolyl)borate)
Li, Yong-Hua; Min, Yong-Gang; Wang, Shi; Zuo, Jing-Lin; Wang, Lian-Hui; Huang, Wei; CrystEngComm 15 (2013) 3772–; doi:10.1039/c3ce27001g

data_7209705
_publ_section_title
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 An unusual (3,4)-connected cubic-C3N4 type network constructed with
 [FeIII(Tp)(CN)3]&#x2212; (Tp&#x2212; = hydrotris(pyrazolyl)borate)
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_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3772
_journal_paper_doi               10.1039/c3ce27001g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C90 H106 B6 Fe6 N58.75 O7.38 Zn5'
_chemical_formula_sum            'C90 H106 B6 Fe6 N58.75 O7.38 Zn5'
_chemical_formula_weight         2855.64
_chemical_melting_point          ?
_chemical_name_common
Zn5((Tp)Fe(CN)3)6(H2O)3.25,4.75MeCN,2.125Et2O,2H2O
_chemical_name_systematic
;
Zn5[(Tp)Fe(CN)3]6(H2O)3.25,4.75MeCN,2.125Et2O,2H2O
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   40.9855(3)
_cell_length_b                   40.9855(3)
_cell_length_c                   40.9855(3)
_cell_measurement_reflns_used    7757
_cell_measurement_temperature    213(2)
_cell_volume                     68847.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            140011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             22715.9
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                5651
_reflns_number_total             7509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27001g.txt
_cod_data_source_block           jlz09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        68847.9(15)
_cod_original_sg_symbol_H-M      I-43d
_cod_database_code               7209705