Synthesis of pyridazinyl ligands for multimetallic complexes
Frédéric Thébault; Alexander J. Blake; Claire Wilson; Neil R. Champness; Martin Schröder; New Journal of Chemistry 30 (2006) 1498–; doi:10.1039/b611561f

data_7052400
_publ_section_title
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 Synthesis of pyridazinyl ligands for multimetallic complexes
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_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1498
_journal_paper_doi               10.1039/b611561f
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C38 H42 Cd2 N12 O15'
_chemical_formula_sum            'C38 H42 Cd2 N12 O15'
_chemical_formula_weight         1131.64
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.21(3)
_cell_angle_beta                 85.11(3)
_cell_angle_gamma                74.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4936(19)
_cell_length_b                   10.691(2)
_cell_length_c                   22.746(5)
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.55
_cell_volume                     2207.4(8)
_computing_cell_refinement       'Bruker SAINT version 7.12a (Bruker, 2005)'
_computing_data_collection       'Bruker APEX2 version 1.0-27 (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1998)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker ApexII CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6749
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17495
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lath
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.81
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       5382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12307
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0429P)^2^+0.9071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                10190
_reflns_number_total             12307
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b611561f.txt
_cod_data_source_block           Compound_3
_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 
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_cod_original_cell_volume        2207.5(8)
_cod_database_code               7052400