Hydrogen-bonded supramolecular synthons in complexes of copper(ii) halides with polymethylene-linked bis(amidino-O-alkylurea) ligands
Suksangpanya, Unchulee; Blake, Alexander J.; Hubberstey, Peter; Wilson, Claire; CrystEngComm 4 (2002) 552–; doi:10.1039/b208617d

data_7216569
_publ_section_title
;
 Hydrogen-bonded supramolecular synthons in complexes of copper(ii)
 halides with polymethylene-linked bis(amidino-O-alkylurea) ligands
;
_journal_issue                   92
_journal_name_full               CrystEngComm
_journal_page_first              552
_journal_paper_doi               10.1039/b208617d
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C11 H32 Cl2 Cu N8 O6'
_chemical_formula_weight         506.89
_chemical_name_common            '[CuL2e]Cl2.3H2O.MeOH'
_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                94.082(2)
_cell_angle_beta                 99.368(3)
_cell_angle_gamma                91.580(3)
_cell_formula_units_Z            2
_cell_length_a                   6.624(1)
_cell_length_b                   12.677(2)
_cell_length_c                   13.059(2)
_cell_measurement_reflns_used    3393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.35
_cell_volume                     1078.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'CAMERON (Watkin et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Bruker SMART 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  0.052
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11099
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       Wedge
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.945
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.947
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0945
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                3591
_reflns_number_total             4973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208617d.txt
_cod_data_source_block           Compound_2a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1078.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216569