A one-dimensional copper(ii) coordination polymer containing [Fe(pytpy)2]2+ (pytpy = 4′-(4-pyridyl)-2,2′:6′,2″-terpyridine) as an expanded 4,4′-bipyridine ligand: a hydrogen-bonded network penetrated by rod-like polymers
Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; CrystEngComm 10 (2008) 344–; doi:10.1039/b713001e

data_7201698
_publ_section_title
;
 A one-dimensional copper(ii) coordination polymer containing
 [Fe(pytpy)2]2+ (pytpy =
 4&#x2032;-(4-pyridyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine) as
 an expanded 4,4&#x2032;-bipyridine ligand: a hydrogen-bonded network
 penetrated by rod-like polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              344
_journal_paper_doi               10.1039/b713001e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
;
C80 H56 Cu2 Fe2 N20 O14, 2.15(C2 H3 N), 4(N O3), 5.85(H2 O)
;
_chemical_formula_sum            'C84.3 H74.15 Cu2 Fe2 N26.15 O31.85'
_chemical_formula_weight         2201.88
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-05-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                97.681(12)
_cell_angle_beta                 95.210(5)
_cell_angle_gamma                104.377(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6581(3)
_cell_length_b                   14.2343(17)
_cell_length_c                   39.083(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     4585.2(9)
_computing_cell_refinement
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_data_reduction
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            85966
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.010
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232.200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         14907
_refine_ls_number_restraints     1919
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.023290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
3.89 -4.76 0.878 -1.22 -1.58
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0602
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              51
_reflns_limit_l_min              0
_reflns_number_gt                14907
_reflns_number_total             20844
_reflns_threshold_expression     I>1.5\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.8986(9)
_oxford_structure_analysis_title '5220941 jb1022_173k'
_cod_data_source_file            b713001e.txt
_cod_data_source_block           jb1022_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        4585.3(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C84.30 H74.15 Cu2 Fe2 N26.15 O31.85'
_cod_database_code               7201698