Targeted water soluble copper-tetrazolate complexes: interactions with biomolecules and catecholase like activities.
Saha, Manideepa; Das, Mriganka; Nasani, Rajendar; Choudhuri, Indrani; Yousufuddin, Muhammed; Nayek, Hari Pada; Shaikh, Mobin M.; Pathak, Biswarup; Mukhopadhyay, Suman; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20154–20167; doi:10.1039/c5dt01471a

data_1540405
_publ_section_title
;
 Targeted water soluble copper-tetrazolate complexes: interactions with
 biomolecules and catecholase like activities.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20154
_journal_page_last               20167
_journal_paper_doi               10.1039/c5dt01471a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '(C29 H19 Cu N10), 0.5(NO3),0.5(N3),2(H2O)'
_chemical_formula_sum            'C29 H23 Cu N12 O3.5'
_chemical_formula_weight         659.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                71.600(8)
_cell_angle_beta                 68.381(8)
_cell_angle_gamma                70.668(8)
_cell_formula_units_Z            2
_cell_length_a                   11.9248(10)
_cell_length_b                   11.9276(12)
_cell_length_c                   13.4576(11)
_cell_measurement_temperature    150(2)
_cell_volume                     1637.7(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10588
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.321
_diffrn_reflns_theta_min         3.622
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0026(12)
_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   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6179
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5184
_reflns_number_total             6179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01471a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1540404--1540405.cif.
;
_cod_original_formula_sum        'C29 H23 Cu N12 O3.50'
_cod_database_code               1540405
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.842
_shelxl_version_number           2013-4
_shelx_res_checksum              9030