Diverse structures and adsorption properties of quasi-Werner-type copper(ii) complexes with flexible and polar axial bonds.
Noro, Shin-Ichiro; Ohba, Tomonori; Fukuhara, Katsuo; Takahashi, Yukiko; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2268–2274; doi:10.1039/c0dt01129k

data_7014753
_publ_section_title
;
 Diverse structures and adsorption properties of quasi-Werner-type
 copper(ii) complexes with flexible and polar axial bonds.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2268
_journal_page_last               2274
_journal_paper_doi               10.1039/c0dt01129k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H40 Cu F12 N4 P2'
_chemical_formula_sum            'C36 H40 Cu F12 N4 P2'
_chemical_formula_weight         882.21
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.7382(5)
_cell_length_b                   16.4401(6)
_cell_length_c                   15.7189(5)
_cell_measurement_reflns_used    30909
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.08
_cell_volume                     4067.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59767
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1804.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.970
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                2737
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01129K.TXT
_cod_data_source_block           101119test
_cod_original_cell_volume        4067.1(3)
_cod_database_code               7014753