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_7204833
_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         'C38 H34 Cu N4 O11.50 P2'
_chemical_formula_sum            'C38 H34 Cu N4 O11.5 P2'
_chemical_formula_weight         856.17
_chemical_name_common
;bis(phenanthroline)benzylphosphonic acid copper(ii)
benzylphosphonate
;
_chemical_name_systematic
;
bis(phenanthroline)benzylphosphonic acid
copper(II) benzylphosphonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.209(6)
_cell_length_b                   10.097(2)
_cell_length_c                   27.247(2)
_cell_measurement_temperature    293(2)
_cell_volume                     7961(2)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            6614
_diffrn_reflns_theta_full        65.11
_diffrn_reflns_theta_max         65.11
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.735
_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    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+13.2128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                4383
_reflns_number_total             6503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400064a.txt
_cod_data_source_block           jmwkl3
_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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38 H34 Cu N4 O11.50 P2'
_cod_database_code               7204833