Calcium carbene complexes with boranophosphorano side-arms: CaC[P(Ph)2BH3]2
Orzechowski, Lars; Jansen, Georg; Lutz, Martin; Harder, Sjoerd; Dalton Transactions  (2009) 2958–2964; doi:10.1039/b823224e

data_7001067
_publ_section_title
;
 Calcium carbene complexes with boranophosphorano side-arms:
 CaC[P(Ph)2BH3]2
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2958
_journal_page_last               2964
_journal_paper_doi               10.1039/b823224e
_journal_year                    2009
_chemical_formula_moiety         'C65 H75 B4 Ca2 N O P4'
_chemical_formula_sum            'C83 H93 B4 Ca2 N O P4'
_chemical_formula_weight         1367.86
_chemical_name_common            ((H3BPh2P)2C=Ca)2.THF.(Adamantylcyanide)
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.493(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.407(3)
_cell_length_b                   16.5805(18)
_cell_length_c                   20.474(2)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      2.22
_cell_volume                     7655.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens Smart / APEXII area detector'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            173398
_diffrn_reflns_theta_full        23.88
_diffrn_reflns_theta_max         23.88
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                6192
_reflns_number_total             11777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823224e.txt
_cod_data_source_block           hasj99
_cod_original_cell_volume        7655.4(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7001067