Loading Ag nanoparticles on Cd(II) boron imidazolate framework for photocatalysis
Liu, Min; Zhang, De-Xiang; Chen, Shumei; Wen, Tian; Journal of Solid State Chemistry 237 (2016) 32–35; doi:10.1016/j.jssc.2016.01.016

data_1561561
_publ_section_title
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 Loading Ag nanoparticles on Cd(II) boron imidazolate framework for
 photocatalysis
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               35
_journal_paper_doi               10.1016/j.jssc.2016.01.016
_journal_volume                  237
_journal_year                    2016
_chemical_formula_moiety         'C16 H15 B Cd N9 O2, C3 H7 N O'
_chemical_formula_sum            'C19 H22 B Cd N10 O3'
_chemical_formula_weight         561.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5952(9)
_cell_length_b                   14.5216(11)
_cell_length_c                   21.1317(13)
_cell_measurement_reflns_used    8051
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5089
_cell_measurement_theta_min      2.7612
_cell_volume                     4478.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -62.0000 - 118.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.6684
	          2theta: 27.7398
scan:
	Number of images: 280
	           Slice: -62.0000 - 78.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.6684
	          2theta: 27.7398
scan:
	Number of images: 145
	           Slice: -62.0000 - 10.5000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.6684
	          2theta: 27.7398
;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0400
_diffrn_orient_matrix_UB_12      0.0183
_diffrn_orient_matrix_UB_13      0.0530
_diffrn_orient_matrix_UB_21      0.0038
_diffrn_orient_matrix_UB_22      0.0637
_diffrn_orient_matrix_UB_23      -0.0249
_diffrn_orient_matrix_UB_31      -0.0384
_diffrn_orient_matrix_UB_32      0.0119
_diffrn_orient_matrix_UB_33      0.0249
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32268
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.76
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           80.0000
_diffrn_source_power             4.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2264.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0564P)^2^+15.0053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                4029
_reflns_number_total             5139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-237-32.cif
_cod_data_source_block           BIF-77
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1561561
_diffrn_number_total             5683
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N40, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
N3 \\sim N5 \\sim N6 \\sim N8 \\sim N0AA \\sim N12 \\sim N15 \\sim N17 \\sim
N40 \\sim N2: within 7.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1AA(H1AA), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C24(H24), C28(H28), C31(H31), C39(H39), C2AA(H2AA), C3(H3)
4.b X=CH2 refined with riding coordinates:
 N40(H40a,H40b)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c)
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_olex2_submission_special_instructions 'No special instructions were received'