Supramolecular bidentate amine derivatives of copper(ii) organophosphonates
Clarke, Rachael; Latham, Kay; Rix, Colin; Hobday, Malcolm; White, Jonathan; CrystEngComm 6 (2004) 42–; doi:10.1039/b400064a

data_7204832
_publ_section_title
;
 Supramolecular bidentate amine derivatives of copper(ii)
 organophosphonates
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              42
_journal_paper_doi               10.1039/b400064a
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C36 H42 Cu N4 O13 P2'
_chemical_formula_sum            'C36 H42 Cu N4 O13 P2'
_chemical_formula_weight         864.22
_chemical_melting_point          'decomposes greater than 373K'
_chemical_name_common
;
bis(phenanthroline)phenylphosphonic acid copper(ii) phenylphosphonate
;
_chemical_name_systematic
;
bis(phenanthroline)phenylphosphonic acid copper(II) phenylphosphonate
;
_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                84.15(2)
_cell_angle_beta                 74.79(2)
_cell_angle_gamma                77.36(2)
_cell_formula_units_Z            2
_cell_length_a                   10.891(3)
_cell_length_b                   13.357(3)
_cell_length_c                   14.642(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2003.3(9)
_computing_cell_refinement       'CAD-4 Software 5.0 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software 5.0 (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1994)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \q2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        74.95
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'(see. N.W. Alcock (1970). Cryst. Computing, p271)'
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+1.7396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                7021
_reflns_number_total             7966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400064a.txt
_cod_data_source_block           jmwkl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2003.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204832