Synthesis, characterisation and magnetic properties of octahedral chromium(III) compounds with six C-donor ligands.
Alonso, Pablo J.; Arauzo, Ana B.; García-Monforte, M Angeles; García-Rubio, Inés; Martín, Antonio; Menjón, Babil; Rillo, Conrado; Dalton transactions (Cambridge, England : 2003) 40 (2011) 853–861; doi:10.1039/c0dt00891e

data_7014478
_publ_section_title
;
 Synthesis, characterisation and magnetic properties of octahedral
 chromium(III) compounds with six C-donor ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              853
_journal_page_last               861
_journal_paper_doi               10.1039/c0dt00891e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C59.75 H57.5 Cl3.5 Cr F20 N3'
_chemical_formula_weight         1373.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                88.5890(10)
_cell_angle_beta                 87.8770(10)
_cell_angle_gamma                88.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9690(2)
_cell_length_b                   14.2368(2)
_cell_length_c                   18.3719(3)
_cell_measurement_reflns_used    18627
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.8442
_cell_measurement_theta_min      3.7782
_cell_volume                     3127.01(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega -53.00 52.60 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -19.8053 77.0000 0.0000 0.0000 0.0000 176

2 omega -53.00 52.60 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -19.8053 77.0000 240.0000 0.0000 0.0000 176

3 omega -11.00 43.60 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 22.2271 77.0000 0.0000 0.0000 0.0000 91

4 omega -11.00 94.60 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 22.2271 77.0000 210.0000 0.0000 0.0000 176

5 omega 40.00 94.60 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 22.2271 77.0000 330.0000 0.0000 0.0000 91

6 omega -11.00 94.60 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 22.2271 77.0000 120.0000 0.0000 0.0000 176

7 omega -95.00 55.00 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -19.8053 0.0000 30.0000 0.0000 0.0000 250

8 omega -95.00 55.00 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -19.8053 0.0000 210.0000 0.0000 0.0000 250

9 omega -95.00 -58.40 0.6000 9.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -19.8053 0.0000 60.0000 0.0000 0.0000 61

;
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       omega
_diffrn_orient_matrix_UB_11      -0.0268468990
_diffrn_orient_matrix_UB_12      0.0366533586
_diffrn_orient_matrix_UB_13      0.0196603868
_diffrn_orient_matrix_UB_21      -0.0028119342
_diffrn_orient_matrix_UB_22      0.0275556992
_diffrn_orient_matrix_UB_23      -0.0325143681
_diffrn_orient_matrix_UB_31      -0.0526814664
_diffrn_orient_matrix_UB_32      -0.0192855770
_diffrn_orient_matrix_UB_33      -0.0066974698
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48256
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1401
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.959
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         12586
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0954
_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^)+(0.2600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3208
_refine_ls_wR_factor_ref         0.3389
_reflns_number_gt                8852
_reflns_number_total             12586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00891E.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.75 H57.50 Cl3.50 Cr F20 N3'
_cod_database_code               7014478