Chromium-Chromium Interaction in a Binuclear Mixed-Valent Cr(I)-Cr(II) Complex.
Alzamly, Ahmed; Gorelsky, Serge I.; Gambarotta, Sandro; Korobkov, Ilia; Le Roy, Jennifer; Murugesu, Muralee; Inorganic chemistry 53 (2014) 11492–11497; doi:10.1021/ic501404v

data_4341301
_publ_section_title
;
 Chromium-Chromium Interaction in a Binuclear Mixed-Valent Cr(I)-Cr(II)
 Complex.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11492
_journal_page_last               11497
_journal_paper_doi               10.1021/ic501404v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C90.7 H104.1 Al Cl3.3 Cr2 N4 P4'
_chemical_formula_weight         1622.12
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                70.236(6)
_cell_angle_beta                 85.941(6)
_cell_angle_gamma                79.001(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0580(14)
_cell_length_b                   18.146(2)
_cell_length_c                   20.810(2)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.27
_cell_volume                     4206.3(8)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70153
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         20335
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+6.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13413
_reflns_number_total             20335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501404v_si_002.cif
_cod_data_source_block           sg323
_cod_depositor_comments
;Adding full bibliography for 4341301.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4206.4(8)
_cod_original_formula_sum        'C90.70 H104.10 Al Cl3.30 Cr2 N4 P4'
_cod_database_code               4341301
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
_shelx_res_checksum              66162
_shelx_hkl_checksum              98605