[Hydrogen <i>N</i>-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II) trihydrate: a low-temperature redetermination
Almeida Paz, Filipe A.; Shi, Fa-Nian; Trindade, Tito; Klinowski, Jacek; Rocha, João; Acta Crystallographica Section E 61 (2005) m2247–m2250; doi:10.1107/S1600536805031806

data_2207326
_publ_section_title
;
 [Hydrogen
 <i>N</i>-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II)
 trihydrate: a low-temperature redetermination
;
_journal_coeditor_code           RN6059
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2247
_journal_page_last               m2250
_journal_paper_doi               10.1107/S1600536805031806
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C5 H10 N O7 P) (C12 H8 N2)], 3H2 O'
_chemical_formula_moiety         'C17 H16 Cu N3 O7 P, 3H2 O'
_chemical_formula_sum            'C17 H22 Cu N3 O10 P'
_chemical_formula_weight         522.89
_chemical_name_systematic
;
[hydrogen N-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II)
trihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.98(3)
_cell_angle_beta                 85.04(3)
_cell_angle_gamma                78.40(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5714(15)
_cell_length_b                   10.696(2)
_cell_length_c                   13.047(3)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1023.0(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SIR92 (Altomare et al.,1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11202
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.512
_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     313
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.6723P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                3999
_reflns_number_total             4641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1023.1(4)
_cod_database_code               2207326
_cod_database_fobs_code          2207326