Preparation and structural characterization of a novel dicopper(ii) complex with a terminal hydroxide: a structural model of an active site in phosphohydrolasesElectronic supplementary information (ESI) available: the effective magnetic moments and the molar magnetic susceptibilities of 1, the positive ion electrospray ionization mass spectrum of [CuII2(TNPDO)(OH)(F)]+ and the structure of HTNPDO. See http://www.rsc.org/suppdata/dt/b3/b303787h/
Arii, Hidekazu; Funahashi, Yasuhiro; Jitsukawa, Koichiro; Masuda, Hideki; Dalton Transactions  (2003) 2115–; doi:10.1039/b303787h

data_7013052
_publ_section_title
;
 Preparation and structural characterization of a novel dicopper(ii)
 complex with a terminal hydroxide: a structural model of an active
 site in phosphohydrolasesElectronic supplementary information (ESI)
 available: the effective magnetic moments and the molar magnetic
 susceptibilities of 1, the positive ion electrospray ionization mass
 spectrum of [CuII2(TNPDO)(OH)(F)]+ and the structure of HTNPDO. See
 http://www.rsc.org/suppdata/dt/b3/b303787h/
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2115
_journal_paper_doi               10.1039/b303787h
_journal_year                    2003
_chemical_formula_sum            'C47 H79 Cl Cu2 F N10 O8.5'
_chemical_formula_weight         1101.75
_chemical_name_common            Cu(ii)-TNPDO
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.08(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.533(9)
_cell_length_b                   11.057(1)
_cell_length_c                   29.90(1)
_cell_measurement_temperature    288.2
_cell_volume                     11482(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8708
_diffrn_measured_fraction_theta_max 0.8708
_diffrn_measurement_device_type  'Rigaku RAXIS-II Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9817
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.0099(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6521
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.0303
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00391|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                6521
_reflns_number_total             9619
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b303787h.txt
_cod_data_source_block           Cu(II)TNPDO
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_formula_sum        'C47 H79 Cl Cu2 F N10 O8.50 '
_cod_database_code               7013052