Control of molecular architecture by the degree of deprotonation: self-assembled di- and tetranuclear copper(II) complexes of N,N'-bis(2-pyridylmethyl)pyrazine-2,3-dicarboxamide
Hausmann, Julia; Jameson, Geoffrey B.; Brooker, Sally; Chemical Communications (Cambridge, United Kingdom)  (2003) 2992–2993; doi:10.1039/b308263f

data_7113597
_publ_section_title
;
 Control of molecular architecture by the degree of deprotonation:
 self-assembled di- and tetranuclear copper(II) complexes of
 N,N'-bis(2-pyridylmethyl)pyrazine-2,3-dicarboxamide
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2992
_journal_page_last               2993
_journal_paper_doi               10.1039/b308263f
_journal_year                    2003
_chemical_formula_sum            'C20 H19 B2 Cu F8 N7 O2'
_chemical_formula_weight         626.58
_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                87.8400(10)
_cell_angle_beta                 74.2720(10)
_cell_angle_gamma                72.5870(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5129(3)
_cell_length_b                   10.7093(3)
_cell_length_c                   11.9977(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1239.22(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11056
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   Semi-empirical(SADABS)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0366P)^2^+0.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                4023
_reflns_number_total             4480
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103900
_cod_data_source_file            b308263f.txt
_cod_data_source_block           cuh2l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113597