The first example of a mixed alkoxide hydride of boron: sodium boron isopropoxide trihydride
Gainsford, Graeme J.; Kemmitt, Tim; Jameson, Geoffrey B.; Telfer, Shane G.; Acta Crystallographica Section C 65 (2009) m180–m181; doi:10.1107/S010827010901172X

data_2017082
_publ_section_title
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 The first example of a mixed alkoxide hydride of boron: sodium boron
 isopropoxide trihydride
;
_journal_coeditor_code           DN3110
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m180
_journal_page_last               m181
_journal_paper_doi               10.1107/S010827010901172X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Na (C3 H10 B O)]'
_chemical_formula_moiety         'C3 H10 B Na O'
_chemical_formula_sum            'C3 H10 B Na O'
_chemical_formula_weight         95.91
_chemical_name_systematic
;
Poly[[\m-trihydro(isopropoxy)borato]sodium(I)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.5071(11)
_cell_length_b                   11.094(2)
_cell_length_c                   19.438(4)
_cell_measurement_reflns_used    4075
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      6.8
_cell_volume                     1187.6(4)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
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_computing_molecular_graphics
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ORTEP in WinGX (Farrugia, 1999)
;
_computing_publication_material
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SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
Rigaku Spider
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator
;
Rigaku VariMax-HF Confocal Optical System
;
_diffrn_radiation_source
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 Rigaku MM007 rotating anode
;
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_min         7.99
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
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_refine_ls_number_reflns         1119
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1163P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                849
_reflns_number_total             1119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017082
_cod_database_fobs_code          2017082