Influence of the metal-to-ligand ratio on the formation of metal organic complexes
Dobrzańska, Liliana; Kleinhans, Dewald J.; Barbour, Leonard J.; New Journal of Chemistry 32 (2008) 813–; doi:10.1039/b800720a

data_7051931
_publ_section_title
;
 Influence of the metal-to-ligand ratio on the formation of metal
 organic complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              813
_journal_paper_doi               10.1039/b800720a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C28 H32 Br2 Cu N8 O2'
_chemical_formula_weight         735.98
_chemical_name_common            work
_chemical_name_systematic
;
?
;
_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                75.252(4)
_cell_angle_beta                 67.904(4)
_cell_angle_gamma                80.906(4)
_cell_formula_units_Z            1
_cell_length_a                   8.683(2)
_cell_length_b                   8.762(2)
_cell_length_c                   10.844(2)
_cell_measurement_reflns_used    1113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.243
_cell_measurement_theta_min      2.410
_cell_volume                     737.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8492
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.7599
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             371
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2466
_reflns_number_total             3382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800720a.txt
_cod_data_source_block           III
_cod_original_cell_volume        737.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051931