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_7014752
_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         'C72 H82 Cu2 F24 N8 O P4 '
_chemical_formula_sum            'C72 H82 Cu2 F24 N8 O P4'
_chemical_formula_weight         1782.44
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2008-11-13
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                75.6619(17)
_cell_angle_beta                 83.2147(15)
_cell_angle_gamma                89.1992(14)
_cell_formula_units_Z            1
_cell_length_a                   11.3833(6)
_cell_length_b                   11.4650(5)
_cell_length_c                   16.2264(8)
_cell_measurement_reflns_used    15253
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2037.11(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19610
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.01
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     960
_refine_ls_number_reflns         10345
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
2862.6900 3973.9400 1189.4200
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                10270
_reflns_number_total             15173
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01129K.TXT
_cod_data_source_block           '_081113test'
_cod_original_cell_volume        2037.10(17)
_cod_original_formula_sum        'C72 H82 Cu2 F24 N8 O P4 '
_cod_database_code               7014752