Curly‒curly, loop‒loop: homoleptic metal(ii) complexes of pyridinecarbaldehyde 4′-(2,2′:6′,2″-terpyridyl)hydrazones and their coordination polymers
Beves, Jonathon E.; Constable, Edwin C.; Housecroft, Catherine E.; Kepert, Cameron J.; Neuburger, Markus; Price, David J.; Schaffner, Silvia; Zampese, Jennifer A.; Dalton Transactions  (2008) 6742–6751; doi:10.1039/b810906k

data_7004713
_publ_section_title
;
 Curly--curly, loop--loop: homoleptic metal(ii) complexes of
 pyridinecarbaldehyde
 4&#x2032;-(2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridyl)hydrazones and
 their coordination polymers
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6742
_journal_page_last               6751
_journal_paper_doi               10.1039/b810906k
_journal_year                    2008
_chemical_formula_moiety         'C42 H34 N12 Ru, 4(N O3), 3(H2 O)'
_chemical_formula_sum            'C42 H40 N16 O15 Ru'
_chemical_formula_weight         1109.95
_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             07-11-14
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                77.6715(5)
_cell_angle_beta                 88.2000(5)
_cell_angle_gamma                68.6393(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0743(1)
_cell_length_b                   14.7284(1)
_cell_length_c                   15.5483(2)
_cell_measurement_reflns_used    10973
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     2304.36(4)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21783
_diffrn_reflns_theta_full        27.857
_diffrn_reflns_theta_max         27.857
_diffrn_reflns_theta_min         1.342
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001980
_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:
0.428 0.218 0.170
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0420
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0356
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9207
_reflns_number_total             10975
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3472(3)
_oxford_structure_analysis_title '11131708 jb984_173k'
_cod_duplicate_entry             7004706
_cod_data_source_file            b810906k.txt
_cod_data_source_block           jb984
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H40 N16 O15 Ru1'
_cod_database_code               7004713