Charge density analysis of a pentaborate ion in an ammonium borate: toward the understanding of topological features in borate minerals.
Hathwar, Venkatesha R.; Paul, Avijit Kumar; Natarajan, Srinivasan; Row, Tayur N Guru; The journal of physical chemistry. A 115 (2011) 12818–12825; doi:10.1021/jp203983v

data_1501730
_publ_contact_author
;
 Prof. Dr. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
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_publ_section_title
;
 Charge density analysis of a pentaborate ion in an ammonium borate:
 toward the understanding of topological features in borate minerals.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              12818
_journal_page_last               12825
_journal_paper_doi               10.1021/jp203983v
_journal_volume                  115
_journal_year                    2011
_chemical_formula_moiety         'C5 H17 B5 N2 O10'
_chemical_formula_sum            'C5 H17 B5 N2 O10'
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
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_audit_creation_date             '15-Apr-04 T17:55:54-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.586(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5031(4)
_cell_length_b                   14.1216(7)
_cell_length_c                   10.4957(5)
_cell_measurement_reflns_used    11135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      2.14
_cell_volume                     1408.44(11)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       '\f and \w 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  0.041
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            171891
_diffrn_reflns_theta_full        50.14
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
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_refine_ls_number_reflns         11135
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.019
_refine_ls_R_Fsqd_factor         0.022
_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 w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.043
_reflns_number_gt                11135
_reflns_number_total             14855
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            jp203983v_si_002.cif
_cod_data_source_block           cdbo_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1501730