Two- and three-dimensional packing diagrams of M(salophen) complexes
Räisänen, Minna T.; Nieger, Martin; Slawin, Alexandra M. Z.; Leskelä, Markku; Repo, Timo; CrystEngComm 13 (2011) 4701–; doi:10.1039/c0ce00926a

data_7206153
_publ_section_title
;
 Two- and three-dimensional packing diagrams of M(salophen) complexes
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4701
_journal_paper_doi               10.1039/c0ce00926a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H38 Cu N2 O4, C1 H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 Cu N2 O4'
_chemical_formula_weight         663.11
_chemical_name_common
;
N,N'-(o-phenylene)bis(4-
hexyloxysalicylideneiminato)copper(ii) dichloromethane solvate
;
_chemical_name_systematic
;
N,N'-(o-phenylene)bis(4-hexyloxysalicylideneiminato)copper(II)
dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.521(2)
_cell_length_b                   14.028(2)
_cell_length_c                   12.066(3)
_cell_measurement_reflns_used    7320
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     3261.7(10)
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'omega & phi scans'
_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  0.1696
_diffrn_reflns_av_sigmaI/netI    0.1892
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37445
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2237
_refine_ls_R_factor_gt           0.0862
_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^)+(0.1105P)^2^+7.7505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                3405
_reflns_number_total             7320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00926a.txt
_cod_data_source_block           sir2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7206153