A square-pyramidal organochromium(V) compound.
García-Monforte, M Angeles; Alonso, Pablo J.; Arauzo, Ana B.; Martín, Antonio; Menjón, Babil; Rillo, Conrado; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1297–1303; doi:10.1039/c1dt11376c

data_7017722
_publ_section_title
;
 A square-pyramidal organochromium(V) compound.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1297
_journal_page_last               1303
_journal_paper_doi               10.1039/c1dt11376c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C40 H36 Cr F20 N O'
_chemical_formula_weight         978.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3583(2)
_cell_length_b                   19.4978(2)
_cell_length_c                   22.7303(3)
_cell_measurement_reflns_used    19578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7924
_cell_measurement_theta_min      4.1737
_cell_volume                     8136.23(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
1 omega -79.00 44.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- -19.9615 0.0000 90.0000 123

2 omega 62.00 102.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 179.0000 -120.0000 40

3 omega -51.00 4.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 -37.0000 -150.0000 55

4 omega -11.00 95.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 22.1490 77.0000 -30.0000 106

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0232440876
_diffrn_orient_matrix_UB_12      0.0171400140
_diffrn_orient_matrix_UB_13      -0.0201071641
_diffrn_orient_matrix_UB_21      0.0279016941
_diffrn_orient_matrix_UB_22      -0.0008539230
_diffrn_orient_matrix_UB_23      -0.0215683682
_diffrn_orient_matrix_UB_31      -0.0131656325
_diffrn_orient_matrix_UB_32      -0.0320703282
_diffrn_orient_matrix_UB_33      -0.0101772565
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+1.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                6594
_reflns_number_total             9764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11376c.txt
_cod_data_source_block           amt622
_cod_original_cell_volume        8136.22(17)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7017722