Chains of [RE6] Octahedra Coupled by (NCN) Links in the Network Structure of RE2Cl(CN2)N. Synthesis and Structure of Two Novel Rare Earth Chloride Carbodiimide Nitrides with Structures Related to the RE2Cl3 Type
Radhakrishnan Srinivasan; Markus Ströbele; H.-Jürgen Meyer; Inorganic Chemistry 42 (2003) 3406–3411; doi:10.1021/ic020685z

data_4313677
_publ_contact_author
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         Prof. Dr. Hans-Juergen Meyer
          Institut fuer Anorganische Chemie
          Universitaet Tuebingen
          Auf der Morgenstelle 18
          72076 Tuebingen
          Bundesrepublik Deutschland
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_publ_contact_author_email       juergen.meyer@uni-tuebingen.de
_publ_contact_author_fax         '07071 29-5302'
_publ_contact_author_phone       '07071 29-76226'
_publ_section_title
;
 Chains of [RE6] Octahedra Coupled by (NCN) Links in the Network Structure
 of RE2Cl(CN2)N. Synthesis and Structure of Two Novel Rare Earth Chloride
 Carbodiimide Nitrides with Structures Related to the RE2Cl3 Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3406
_journal_page_last               3411
_journal_paper_doi               10.1021/ic020685z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Ce2(CN2)NCl
_chemical_formula_sum            'C Ce2 Cl N3'
_chemical_formula_weight         369.73
_chemical_name_common            ceriumcyanamidenitridechloride
_chemical_name_systematic        Diceriumcyanamidenitridechloride
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3396(11)
_cell_length_b                   9.5267(8)
_cell_length_c                   3.9402(5)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      4.28
_cell_volume                     500.73(9)
_computing_cell_refinement       'STOE IPDS Software'
_computing_data_collection       'STOE IPDS Software'
_computing_data_reduction        'STOE IPDS Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi scan'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3435
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0.1
_exptl_absorpt_coefficient_mu    18.332
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   x-red/x-shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                364
_reflns_number_total             422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020685z_2.cif
_cod_data_source_block           Ce2(CN2)NCl
_cod_depositor_comments
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The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4313677