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_7014751
_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         'C66 H92 Cu2 F24 N8 O4.50 P4 '
_chemical_formula_sum            'C66 H92 Cu2 F24 N8 O4.5 P4'
_chemical_formula_weight         1776.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.2421(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9844(10)
_cell_length_b                   15.7733(13)
_cell_length_c                   33.098(3)
_cell_measurement_reflns_used    30053
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8155.1(11)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.100
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            75460
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3656.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.90
_refine_diff_density_min         -3.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     985
_refine_ls_number_reflns         34507
_refine_ls_R_factor_gt           0.0998
_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)
750.6750 1030.6100 293.8350
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                34037
_reflns_number_total             18593
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0DT01129K.TXT
_cod_data_source_block           '_080613test'
_cod_original_cell_volume        8155.2(11)
_cod_original_formula_sum        'C66 H92 Cu2 F24 N8 O4.50 P4 '
_cod_database_code               7014751