Ligand-Free One-Step Synthesis of {001} Faceted Semiconducting BiOCl Single Crystals and Their Photocatalytic Activity
Biswas, Anupam; Das, Raja; Dey, Chandan; Banerjee, Rahul; Poddar, Pankaj; Crystal Growth & Design 14 (2014) 236–; doi:10.1021/cg4014366

data_4509949
_publ_contact_author
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Dr. Pankaj Poddar

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

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_publ_section_title
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 Ligand-Free One-Step Synthesis of {001} Faceted Semiconducting BiOCl
 Single Crystals and Their Photocatalytic Activity
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_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              236
_journal_paper_doi               10.1021/cg4014366
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'Bi Cl O'
_chemical_formula_sum            'Bi Cl O'
_chemical_formula_weight         260.43
_chemical_name_common            BiOCl
_chemical_name_systematic
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 ? 
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_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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            2
_cell_length_a                   3.88551(10)
_cell_length_b                   3.88551(10)
_cell_length_c                   7.3489(3)
_cell_measurement_temperature    293(2)
_cell_volume                     110.948(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1371
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1308
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         5.55
_exptl_absorpt_coefficient_mu    80.237
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    7.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Sqare plate'
_exptl_crystal_F_000             1027
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_refine_diff_density_max         6.405
_refine_diff_density_min         -8.698
_refine_diff_density_rms         1.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                112
_reflns_number_total             112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4014366_si_002.cif
_cod_data_source_block           BiOCl
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               4509949