Luminescent and Magnetic Cyano-Bridged Coordination Polymers Containing 4d-4f Ions: Toward Multifunctional Materials
Elena Chelebaeva; Joulia Larionova; Yannick Guari; Rute A. S. Ferreira; Luis D. Carlos; Filipe A. Almeida Paz; Alexander Trifonov; Christian Guérin; Inorganic Chemistry 48 (2009) 5983–5995; doi:10.1021/ic900378d

data_4302496
_publ_contact_author_address
; Institut Charles Gerhardt Montpellier
  UMR 5253
  CNRS-UM2-ENSCM-UM1
  Chimie Moleculaire et Organisation du Solide
  Universite Montpellier II
  Place E. Bataillon
  34095 Montpellier cedex 5
  France
;
_publ_contact_author_email       joulia@univ-montp2.fr
_publ_contact_author_name        'Professor Joulia Larionova'
_publ_section_title
;
Luminescent and Magnetic Cyano-Bridged Coordination Polymers Containing
4d-4f Ions: Toward Multifunctional Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5983
_journal_page_last               5995
_journal_paper_doi               10.1021/ic900378d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C8 H10 Gd Mo N8 O5'
_chemical_formula_sum            'C8 H10 Gd Mo N8 O5'
_chemical_formula_weight         551.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9175(2)
_cell_length_b                   10.9175(2)
_cell_length_c                   7.1541(2)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      43.75
_cell_measurement_theta_min      2.85
_cell_volume                     852.71(3)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33477
_diffrn_reflns_theta_full        43.89
_diffrn_reflns_theta_max         43.89
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  0.3375
_exptl_absorpt_correction_T_min  0.1853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.625
_refine_diff_density_min         -2.219
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.2280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                1775
_reflns_number_total             1830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic900378d_si_001_2.cif
_cod_data_source_block           II-GdMoCN8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4302496