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_4341588
_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_moiety         'C156 H180 Cr4 N16 O4, 12(C4 H8 O)'
_chemical_formula_sum            'C204 H276 Cr4 N16 O16'
_chemical_formula_weight         3416.41
_chemical_name_common            'Compound 3'
_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                 108.210(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6530(11)
_cell_length_b                   46.285(2)
_cell_length_c                   18.5618(8)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.53
_cell_volume                     18487.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            142135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2358
_refine_ls_number_reflns         37535
_refine_ls_number_restraints     609
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+52.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                23776
_reflns_number_total             37535
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501400n_si_002.cif
_cod_data_source_block           rk1101
_cod_original_cell_volume        18487.3(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4341588