A pillared-layered zincoborate with an anionic network containing unprecedented zinc oxide chains
Pei Zhao; Zhi-En Lin; Qi Wei; Lin Cheng; Guo-Yu Yang; Chem.Commun. 50 (2014) 3592–; doi:10.1039/C4CC00006D

data_7112126
_publ_section_title
;
 A pillared-layered zincoborate with an anionic network containing
 unprecedented zinc oxide chains
;
_journal_name_full               Chem.Commun.
_journal_page_first              3592
_journal_paper_doi               10.1039/C4CC00006D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C6 H24 B5 N2 O15.5 Zn4'
_chemical_formula_weight         687.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8486(6)
_cell_length_b                   9.8558(2)
_cell_length_c                   17.0824(4)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.1263
_cell_measurement_theta_min      2.7147
_cell_volume                     4303.48(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13628
_diffrn_reflns_theta_full        67.23
_diffrn_reflns_theta_max         67.23
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    5.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.000129(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+117.4149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2295
_reflns_number_gt                3732
_reflns_number_total             3855
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7112125
_cod_data_source_file            c4cc00006d.cif
_cod_data_source_block           1
_cod_original_cell_volume        4303.48(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C6 H24 B5 N2 O15.50 Zn4'
_cod_database_code               7112126