Photoluminescent carbon dots based on a rare 3D inorganic-organic hybrid cadmium borate crystal.
Zhou, Kang; Zhang, Wen-Jin; Luo, Yuan-Zhang; Pan, Chun-Yang; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7407–7411; doi:10.1039/c8dt01077c

data_7702186
_publ_section_title
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 Photoluminescent carbon dots based on a rare 3D inorganic-organic hybrid
 cadmium borate crystal.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7407
_journal_page_last               7411
_journal_paper_doi               10.1039/c8dt01077c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.09(C8 H36 B20 Cd4 N8 O36)'
_chemical_formula_sum            'C0.727 H3.273 B1.818 Cd0.364 N0.727 O3.273'
_chemical_formula_weight         135.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2017-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-09 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.659(5)
_cell_angle_gamma                90
_cell_formula_units_Z            11
_cell_length_a                   6.5342(3)
_cell_length_b                   14.4355(8)
_cell_length_c                   11.2808(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1063.98(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7459
_diffrn_reflns_theta_full        25.0946
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_correction_T_min  0.7724
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.3194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             717.2181
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.3447
_refine_diff_density_min         -0.8872
_refine_diff_density_rms         0.2305
_refine_ls_d_res_high            0.8379
_refine_ls_d_res_low             7.2177
_refine_ls_goodness_of_fit_ref   1.0739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0683
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.6540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -7
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -5
_reflns_number_gt                1535
_reflns_number_total             1890
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt01077c2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7702186
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim N1 \\sim N2: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), N1(H1c,H1d), N2(H2c,H2d)
3.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'