A new organically-templated cobalt borophosphate with a novel borophosphatic anionic partial structure
Liu, Wei; Guo, Xiang-Qin; Su, Ge; Cao, Li-Xin; Wang, Yong-Gang; Duan, Jing-Rui; Journal of Solid State Chemistry 184 (2011) 2538–2542; doi:10.1016/j.jssc.2011.07.032

data_1563185
_publ_section_title
;
 A new organically-templated cobalt borophosphate with a novel
 borophosphatic anionic partial structure
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2538
_journal_page_last               2542
_journal_paper_doi               10.1016/j.jssc.2011.07.032
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C4 H14 B4 Co2 N4 O27 P6'
_chemical_formula_weight         897.11
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            8
_cell_length_a                   14.194(3)
_cell_length_b                   14.194(3)
_cell_length_c                   24.818(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5000.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                1451
_reflns_number_total             2113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2911-184-2538.cif
_cod_data_source_block           c
_cod_original_cell_volume        5000.4(18)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               1563185