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_4313676
_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_sum            'C Cl La2 N3'
_chemical_formula_weight         367.31
_chemical_name_common            'Di lanthanumcyanamidenitridechloride'
_chemical_name_systematic
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   ?

;
_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                   13.3914(8)
_cell_length_b                   9.6345(7)
_cell_length_c                   3.9568(2)
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      4.23
_cell_volume                     510.50(5)
_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       Oscillation
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5224
_diffrn_reflns_theta_full        32.86
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    16.884
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red/X-Shape
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    4.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                491
_reflns_number_total             552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020685z_1.cif
_cod_data_source_block           CClLa2N3
_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               4313676