Synthesis, Structure, and Properties of a Dimeric Chromium(II) Pyrazolato Complex with a Long Chromium−Chromium Distance. Maintenance of a Dimeric Structure in Solution and Interconversion between Dimeric and Monomeric Structures
El-Kadri, Oussama M.; Heeg, Mary Jane; Winter, Charles H.; Inorganic Chemistry 45 (2006) 5278–5280; doi:10.1021/ic060749w

data_4332723
_publ_section_title
;
 Synthesis, Structure, and Properties of a Dimeric Chromium(II) Pyrazolato
 Complex with a Long Chromium&#x2212;Chromium Distance. Maintenance of a
 Dimeric Structure in Solution and Interconversion between Dimeric and
 Monomeric Structures
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5278
_journal_page_last               5280
_journal_paper_doi               10.1021/ic060749w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C44 H76 Cr2 N8'
_chemical_formula_weight         821.13
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 107.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0245(5)
_cell_length_b                   11.5535(2)
_cell_length_c                   20.0968(4)
_cell_measurement_reflns_used    7961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.15
_cell_volume                     4877.61(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            87097
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plum
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0618P)^2^+1.5651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                8283
_reflns_number_total             12049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060749wsup2.cif
_cod_data_source_block           ocro(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4877.60(17)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4332723