Heterometallic complexes and clusters with 2-boratanaphthalene ligands †
Braunstein, Pierre; Cura, Elisabeth; Herberich, Gerhard E.; Journal of the Chemical Society, Dalton Transactions  (2001) 1754–; doi:10.1039/b101556g

data_7010648
_publ_section_title
;
 Heterometallic complexes and clusters with 2-boratanaphthalene
 ligands&#x200A;&#x2020;
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1754
_journal_paper_doi               10.1039/b101556g
_journal_year                    2001
_chemical_formula_moiety         'C38 H46 B2 Hg Mo2 N2 O6'
_chemical_formula_sum            'C38 H46 B2 Hg Mo2 N2 O6'
_chemical_formula_weight         1040.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.225(5)
_cell_angle_beta                 87.103(5)
_cell_angle_gamma                67.449(5)
_cell_formula_units_Z            1
_cell_length_a                   9.2428(6)
_cell_length_b                   9.7821(6)
_cell_length_c                   12.3798(5)
_cell_measurement_temperature    173
_cell_volume                     1011.49(11)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
6602 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  2.0 deg 1 scans of   30 sec per frame.
Data collection was divided into  3 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00   91 frames
Set 2 Theta =   -3.30 Kappa = -169.00 Phi   =    0.00   22 frames
Set 3 Theta =   -6.30 Kappa = -174.00 Phi   =    0.00   23 frames
Friedel pairs were averaged. Internal R = 0.06
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6602
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   11.963
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.633
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                3382
_reflns_number_total             4590
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b101556g.txt
_cod_data_source_block           st639
_cod_original_cell_volume        1011.5(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010648