Zn4B3O9C2H8N2: an organic‒inorganic hybrid borate with a novel graphene-like layer
Jiang, Xiangzhan; Yang, Yun; Pan, Shilie; Han, Jian; Dong, Xiaoyu; Zhang, Fangyuan; Yu, Hongwei; Wang, Ying; New J. Chem. 38 (2014) 6025–; doi:10.1039/C4NJ01015A

data_7054584
_publ_section_title
;
 Zn4B3O9C2H8N2: an organic--inorganic hybrid borate with a novel
 graphene-like layer
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              6025
_journal_paper_doi               10.1039/C4NJ01015A
_journal_volume                  38
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C2 H8 B3 N2 O9 Zn4'
_chemical_formula_sum            'C2 H8 B3 N2 O9 Zn4'
_chemical_formula_weight         498.09
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.398(3)
_cell_length_b                   4.9346(18)
_cell_length_c                   14.205(4)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.44
_cell_volume                     585.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4525
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    8.132
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.824
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0028(8)
_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   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0459P)^2^+0.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                968
_reflns_number_total             1343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4nj01015a2.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
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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_original_formula_sum        'C2 H8 B3 N2 O9  Zn4'
_cod_database_code               7054584