New copper aryl phosphonates with auxiliary nitrogen ligands
Zima, Vítězslav; Svoboda, Jan; Yang, Ya-Ching; Wang, Sue-Lein; CrystEngComm 14 (2012) 3469–; doi:10.1039/c2ce06675k

data_7207836
_publ_section_title
;
 New copper aryl phosphonates with auxiliary nitrogen ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3469
_journal_paper_doi               10.1039/c2ce06675k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H14 Cu N2 O6 P2'
_chemical_formula_weight         455.77
_chemical_name_systematic
;
?
;
_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                101.379(7)
_cell_angle_beta                 91.586(7)
_cell_angle_gamma                114.862(6)
_cell_formula_units_Z            2
_cell_length_a                   9.143(3)
_cell_length_b                   9.400(3)
_cell_length_c                   11.457(4)
_cell_measurement_temperature    296(2)
_cell_volume                     869.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15494
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.5449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3901
_reflns_number_total             4244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06675k.txt
_cod_data_source_block           mo_Cmpd4
_cod_database_code               7207836