The Ferromagnetic Chain System catena-(μ-CrO4-O,O')[NiII(cyclam)].2H2O
Hiroki Oshio; Hiroshi Okamoto; Toshihiko Kikuchi; Tasuku Ito; Inorganic Chemistry 36 (1997) 3201–3203; doi:10.1021/ic970180m

data_4323495
_publ_contact_author
;
     Hiroki OSHIO name
     Departmento of Chemistry, Graduate School of Science
     Tohoku University
     Sendai 980-77
     Japan
;
_publ_contact_author_email       oshio@agnus.chem.tohoku.ac.jp
_publ_contact_author_fax         +81-22-217-6548
_publ_contact_author_phone       +81-22-217-6545
_publ_section_title
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 The Ferromagnetic Chain System catena-(\m-CrO4-O,O')[NiII(cyclam)].2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3201
_journal_page_last               3203
_journal_paper_doi               10.1021/ic970180m
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C10 H28 Cr N4 Ni O6'
_chemical_formula_weight         411.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   fdif
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   fdif
_audit_creation_date             95-04-28
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                92.86(2)
_cell_angle_beta                 117.74(2)
_cell_angle_gamma                105.06(2)
_cell_formula_units_Z            2
_cell_length_a                   9.156(2)
_cell_length_b                   12.168(2)
_cell_length_c                   9.027(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    213
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     842.2(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        xtal_DIFDAT_ADDREF_SORTRF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      213.15
_diffrn_measurement_device       Rigaku5
_diffrn_measurement_method       '2\q/\w sans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4102
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.77
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.2
_exptl_absorpt_correction_T_max  1.06
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       tablet
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.50
_refine_diff_density_max         .491
_refine_diff_density_min         -.838
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.593
_refine_ls_goodness_of_fit_obs   1.652
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_obs          .027
_refine_ls_shift/esd_max         1.397
_refine_ls_shift/esd_mean        .165
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_obs         .036
_reflns_d_resolution_high        .77
_reflns_d_resolution_low         11.487
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              10
_reflns_limit_l_min              -11
_reflns_number_observed          3444
_reflns_number_total             3858
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic970180m.cif
_cod_data_source_block           nicro4
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '-60' was changed to '213.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Heavy atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4323495