From Chromium-Chromium Quintuple Bonds to Molecular Squares and Porous Coordination Polymers.
Noor, Awal; Tamne, Emmanuel Sobgwi; Oelkers, Benjamin; Bauer, Tobias; Demeshko, Serhiy; Meyer, Franc; Heinemann, Frank W.; Kempe, Rhett; Inorganic chemistry  (2014) 141110123258001–; doi:10.1021/ic501400n

data_4341587
_publ_section_title
;
 From Chromium-Chromium Quintuple Bonds to Molecular Squares and Porous
 Coordination Polymers.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141110123258001
_journal_paper_doi               10.1021/ic501400n
_journal_year                    2014
_chemical_formula_sum            'C54 H62 Cr2 N6'
_chemical_formula_weight         899.10
_chemical_name_common            'Compound 2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.321(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3820(5)
_cell_length_b                   19.0480(8)
_cell_length_c                   22.3510(9)
_cell_measurement_reflns_used    29854
_cell_measurement_temperature    133(2)
_cell_volume                     5150.1(4)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69115
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                5979
_reflns_number_total             9693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501400n_si_002.cif
_cod_data_source_block           t085mpnsqeezen
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4341587
_cell_measurement_2theta_min     2.14
_cell_measurement_2theta_max     52.02