Construction of 3d‒4f heterometallic coordination polymers by simultaneous use of hexacyanometalate building-blocks and exo-bidentate ligands
Tanase, Stefania; Andruh, Marius; Müller, Achim; Schmidtmann, Marc; Mathonière, Corine; Rombaut, Guillaume; Chemical Communications  (2001) 1084–; doi:10.1039/b101070k

data_7125471
_publ_section_title
;
 Construction of 3d--4f heterometallic coordination polymers by
 simultaneous use of hexacyanometalate building-blocks and exo-bidentate
 ligands
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1084
_journal_paper_doi               10.1039/b101070k
_journal_year                    2001
_chemical_formula_sum            'C31 H38 Fe N11 O14 Pr'
_chemical_formula_weight         985.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.7800(10)
_cell_angle_beta                 80.6710(10)
_cell_angle_gamma                85.6550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3607(2)
_cell_length_b                   15.4388(4)
_cell_length_c                   15.4924(4)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.62
_cell_volume                     1961.32(9)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics
'Crystal Impact: DIAMOND; Bruker AXS: SHELXTL'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Bruker AXS SMART'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28265
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       irregular
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_obs          0.0236
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0400P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          10330
_reflns_number_total             11383
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101070k.txt
_cod_data_source_block           mari1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0400P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.0400P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Corrected the value of the '_diffrn_radiation_type' data item
 after consulting the original publication.

 Antanas Vaitkus,
 2019-12-11
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125471