Ionothermal Syntheses and Characterizations of New Open-Framework Metal Borophosphates
Tan Su; Hongzhu Xing; Jin Xu; Jihong Yu; Ruren Xu; Inorganic Chemistry 50 (2011) 1073–1078; doi:10.1021/ic101713y

data_4324345
_publ_section_title
;
 Ionothermal Syntheses and Characterizations of New Open-Framework Metal
 Borophosphates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1073
_journal_page_last               1078
_journal_paper_doi               10.1021/ic101713y
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'B4 Co2 N8 O34 P8'
_chemical_formula_weight         1064.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.057(2)
_cell_angle_beta                 82.456(2)
_cell_angle_gamma                76.095(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6928(3)
_cell_length_b                   9.8747(3)
_cell_length_c                   10.0125(2)
_cell_measurement_temperature    293(2)
_cell_volume                     821.60(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6042
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       rod
_exptl_crystal_F_000             522.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.608
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+2.7711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                4529
_reflns_number_total             4853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101713y_si_004.cif
_cod_data_source_block           JIS-6
_cod_database_code               4324345