A novel polyoxochromium borophosphate with new 6-membered ring crown-shaped clusters.
Liu, Wei; Zhang, Lan; Su, Ge; Cao, Li-Xin; Wang, Yong-Gang; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7262–7265; doi:10.1039/c000515k

data_7025411
_publ_section_title
;
 A novel polyoxochromium borophosphate with new 6-membered ring
 crown-shaped clusters.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7262
_journal_page_last               7265
_journal_paper_doi               10.1039/c000515k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'B4 Cr8 H8 K5 Na11 O70 P12'
_chemical_formula_weight         2407.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2'
_symmetry_space_group_name_H-M   'P m n n'
_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            2
_cell_length_a                   10.4633(9)
_cell_length_b                   15.0491(11)
_cell_length_c                   18.7214(15)
_cell_measurement_reflns_used    479
_cell_measurement_temperature    293(2)
_cell_volume                     2947.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  \w
_diffrn_measurement_method       ccd
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19921
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+25.9734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                3401
_reflns_number_total             3581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000515k.txt
_cod_data_source_block           cr
_cod_original_sg_symbol_H-M      Pmnn
_cod_database_code               7025411