Synthesis of borocarbonitride from a multifunctional Cu(i) boron imidazolate framework.
Wen, Tian; Chen, Er-Xia; Zhang, De-Xiang; Zhang, Jian; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5223–5228; doi:10.1039/c5dt04805b

data_7038348
_publ_section_title
;
 Synthesis of borocarbonitride from a multifunctional Cu(i) boron
 imidazolate framework.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5223
_journal_page_last               5228
_journal_paper_doi               10.1039/c5dt04805b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C71 H74 B2 Cu2 N17 O2, 2(O)'
_chemical_formula_sum            'C72 H104 B2 Cu2 N16 O4'
_chemical_formula_weight         1406.41
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-18
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.825(9)
_cell_angle_beta                 115.576(9)
_cell_angle_gamma                96.582(8)
_cell_formula_units_Z            1
_cell_length_a                   12.3677(12)
_cell_length_b                   12.7886(12)
_cell_length_c                   14.2243(13)
_cell_measurement_reflns_used    1399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0090
_cell_measurement_theta_min      2.4310
_cell_volume                     1816.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.5356
_diffrn_measurement_details
;
  1 omega  -55.00   55.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443   19.0000   60.0000 110

  2 omega  -39.00   43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443   57.0000  120.0000 82

  3 omega  -25.00   24.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443  -99.0000    0.0000 49

  4 omega  -20.00    6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443  -99.0000 -150.0000 26

  5 omega  -82.00   -1.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443  -57.0000 -120.0000 81

  6 omega   49.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6568  179.0000  -90.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0457930000
_diffrn_orient_matrix_UB_12      -0.0528676000
_diffrn_orient_matrix_UB_13      -0.0469226000
_diffrn_orient_matrix_UB_21      -0.0382871000
_diffrn_orient_matrix_UB_22      0.0321911000
_diffrn_orient_matrix_UB_23      -0.0230115000
_diffrn_orient_matrix_UB_31      0.0300372000
_diffrn_orient_matrix_UB_32      0.0028373000
_diffrn_orient_matrix_UB_33      -0.0321390000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.1747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     675
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+6.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                3449
_reflns_number_total             6397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04805b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7038347--7038348.cif.'
_cod_original_cell_volume        1816.5(3)
_cod_database_code               7038348
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32