New Oxalate-Bridged CrIII−MnIIPolymeric Network Incorporating a Spin-Crossover [Co(terpy)2]2+Cation
Kou, Hui-Zhong; Sato, Osamu; Inorganic Chemistry 46 (2007) 9513–9515; doi:10.1021/ic701043f

data_4333407
_publ_section_title
;
 New Oxalate-Bridged CrIII&#x2212;MnIIPolymeric Network Incorporating a
 Spin-Crossover [Co(terpy)2]2+Cation
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9513
_journal_page_last               9515
_journal_paper_doi               10.1021/ic701043f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42.5 H38 Co Cr2 Mn2 N6 O31.5'
_chemical_formula_weight         1409.60
_chemical_name_systematic
; 
 ? 
;
_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                 98.2571(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.693(3)
_cell_length_b                   17.947(4)
_cell_length_c                   20.005(5)
_cell_measurement_temperature    113(2)
_cell_volume                     5221(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    xp
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 0.66
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Saturn70 CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         8969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01000P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                7684
_reflns_number_total             8969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701043fsup1.cif
_cod_data_source_block           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        5220(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C42.5 H38 Co Cr2 Mn2 N6 O31.50'
_cod_database_code               4333407