Anomalous Stereochemistry of Pyrazolato-3,5-dicarboxylato-Bridged Dinuclear Chromate(III) Complexes Containing Ethylenediamine-N,N'-dicarboxylates with Entrapped Unstable Conformations: X-ray Structure of Na[Cr~2~(eddp)~2~(μ-pzdc)]6H~2~O
Narumi Sakagami-Yoshida; Masahiro Teramoto; Ayako Hioki; Akira Fuyuhiro; Sumio Kaizaki; Inorganic Chemistry 39 (2000) 5717–5724; doi:10.1021/ic000361f

data_4321644
_publ_contact_author
;
Dr. Narumi Sakagami
Department of Chemistry
Faculty of Science and Engineering
Ritsumeikan University
Kusatsu
Shiga 525-8577
Japan
;
_publ_contact_author_email       ' sakagami@se.ritsumei.ac.jp '
_publ_contact_author_fax         ' 81-77-566-2659 '
_publ_contact_author_phone       ' 81-77-566-1111 '
_publ_section_title
;
 Anomalous Stereochemistry of Pyrazolato-3,5-dicarboxylato-Bridged
 Dinuclear Chromate(III) Complexes Containing
 Ethylenediamine-N,N'-dicarboxylates with Entrapped Unstable
 Conformations: X-ray Structure of Na[Cr~2~(eddp)~2~(\m-pzdc)]6H~2~O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5717
_journal_page_last               5724
_journal_paper_doi               10.1021/ic000361f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C21 H29 Cr2 N6 Na O12, 6(H2O)'
_chemical_formula_sum            'C21 H41 Cr2 N6 Na O18'
_chemical_formula_weight         792.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Mar 19 13:55:43 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.16(3)
_cell_angle_beta                 101.64(3)
_cell_angle_gamma                98.21(3)
_cell_formula_units_Z            2
_cell_length_a                   9.410(4)
_cell_length_b                   11.047(6)
_cell_length_c                   15.875(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      10.0
_cell_volume                     1596.0(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  'Enraf-Nonius diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01131
_diffrn_orient_matrix_UB_12      0.05504
_diffrn_orient_matrix_UB_13      0.05306
_diffrn_orient_matrix_UB_21      -0.04189
_diffrn_orient_matrix_UB_22      0.06391
_diffrn_orient_matrix_UB_23      -0.03592
_diffrn_orient_matrix_UB_31      -0.10074
_diffrn_orient_matrix_UB_32      -0.03571
_diffrn_orient_matrix_UB_33      0.00620
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_av_sigmaI/netI    0.256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5833
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        -2.70
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     421
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.6130
_refine_ls_shift/su_mean         0.0580
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_reflns_number_gt                1686
_reflns_number_total             5612
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic000361f.cif
_cod_data_source_block           Na[Cr2(eddp)2(pzdc)]-6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1595(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4321644