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_7010645
_publ_section_title
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 Heterometallic complexes and clusters with 2-boratanaphthalene
 ligands&#x200A;&#x2020;
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_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         'C37 H38 Au B Mo N O3 P'
_chemical_formula_sum            'C37 H38 Au B Mo N O3 P'
_chemical_formula_weight         879.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.148(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8519(8)
_cell_length_b                   10.3946(6)
_cell_length_c                   19.1659(8)
_cell_measurement_reflns_used    8427
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3500.9(3)
_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      294
_diffrn_measurement_details
;
8427 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 =  1.8 deg 1 scans of   40 sec per frame.
Data collection was divided into  4 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.40 Omega =    0.00 Kappa =    0.00  101 frames
Set 2 Theta =   -1.10 Kappa = -130.00 Phi   =    0.00   21 frames
Set 3 Theta =   -5.50 Kappa = -169.00 Phi   =    0.00   23 frames
Set 4 Theta =   -6.40 Kappa =  -86.00 Phi   =    0.00   26 frames
Friedel pairs were averaged. Internal R = 0.03
;
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8427
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.870
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         6.000
_refine_ls_wR_factor_ref         0.031
_reflns_number_gt                6860
_reflns_number_total             8427
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b101556g.txt
_cod_data_source_block           st536
_cod_original_cell_volume        3500.9(6)
_cod_database_code               7010645