Structural diversity in the reactions of 4′-(pyridyl)-2,2′:6′,2″-terpyridine ligands and bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(II) with copper(II) salts
Beves, Jonathon E.; Constable, Edwin C.; Decurtins, Silvio; Dunphy, Emma L.; Housecroft, Catherine E.; Keene, Tony D.; Neuburger, Markus; Schaffner, Silvia; Zampese, Jennifer A.; CrystEngComm 11 (2009) 2406–; doi:10.1039/b909639f

data_7201340
_publ_section_title
;
 Structural diversity in the reactions of
 4&#x2032;-(pyridyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine
 ligands and
 bis{4&#x2032;-(4-pyridyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine}iron(II)
 with copper(II) salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2406
_journal_paper_doi               10.1039/b909639f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H14 Cu N6 O6, H2 O'
_chemical_formula_sum            'C20 H16 Cu N6 O7'
_chemical_formula_weight         515.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-12-16
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 93.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.187(4)
_cell_length_b                   10.8273(17)
_cell_length_c                   21.822(3)
_cell_measurement_reflns_used    2787
_cell_measurement_temperature    123
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     5940.8(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_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  0.072
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112956
_diffrn_reflns_theta_full        26.035
_diffrn_reflns_theta_max         26.566
_diffrn_reflns_theta_min         1.870
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         8800
_refine_ls_number_restraints     1062
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.002200
_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:
0.311 0.266 0.698E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1381
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0819
_reflns_limit_h_max              31
_reflns_limit_h_min              -31
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                8800
_reflns_number_total             12277
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.99
_oxford_diffrn_Wilson_scale      1111.46
_oxford_refine_ls_r_factor_ref   0.0760
_oxford_refine_ls_scale          0.02944(6)
_oxford_reflns_number_all        12194
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'jb1029_123k_0ma in P2(1)/c'
_cod_data_source_file            b909639f.txt
_cod_data_source_block           jb1029_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5940.8(15)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C20 H16 Cu1 N6 O7'
_cod_database_code               7201340