Planar {Ni6} Cluster-Containing Polyoxometalate-based Inorganic-Organic Hybrid Compound and Its Extended Structure.
Wang, Xingquan; Liu, Shuxia; Liu, Yiwei; He, Danfeng; Li, Ning; Miao, Jun; Ji, Yujuan; Yang, Guoyu; Inorganic chemistry  (2014) 141126095850003–; doi:10.1021/ic502321v

data_4341868
_publ_section_title
;
 Planar {Ni6} Cluster-Containing Polyoxometalate-based Inorganic-Organic
 Hybrid Compound and Its Extended Structure.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126095850003
_journal_paper_doi               10.1021/ic502321v
_journal_year                    2014
_chemical_formula_moiety         'C4 H8 N4 Ni13 O148 P4 W30, 20(O)'
_chemical_formula_sum            'C4 H8 N4 Ni13 O168 P4 W30'
_chemical_formula_weight         9202.19
_chemical_name_systematic
; 
 ? 
;
_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                 95.671(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8355(4)
_cell_length_b                   18.1052(4)
_cell_length_c                   28.8773(6)
_cell_measurement_temperature    293(2)
_cell_volume                     7718.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29861
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    23.959
_exptl_absorpt_correction_T_max  0.056
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8096.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.728
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         13751
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                9484
_reflns_number_total             13751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502321v_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4341868