A comparative investigation of supramolecular structures involving copper(ii) complexes of imidazolinylalkanimidamides
Bishop, Michael M.; Lindoy, Leonard F.; Miller, Daniel J.; Turner, Peter; Journal of the Chemical Society, Dalton Transactions  (2002) 4128–; doi:10.1039/b207031f

data_7012042
_publ_section_title
;
 A comparative investigation of supramolecular structures involving
 copper(ii) complexes of imidazolinylalkanimidamides
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4128
_journal_paper_doi               10.1039/b207031f
_journal_year                    2002
_chemical_formula_sum            'C36 H36 Cu N8 O3 S'
_chemical_formula_weight         724.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.298(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3898(15)
_cell_length_b                   14.843(2)
_cell_length_c                   40.196(5)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.436
_cell_measurement_theta_min      2.280
_cell_volume                     6766.5(15)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            35758
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0.0008
_diffrn_standards_number         110
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   'numerical and empirical'
_exptl_absorpt_process_details
;
Gaussian (XPREP, Bruker 1995) and SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0492
_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^)+(0.04P)^2^+2.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                5341
_reflns_number_total             8107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207031f.txt
_cod_data_source_block           lfl21
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        6766.4(16)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_database_code               7012042