Syntheses, crystal structures, magnetochemistry and catechol oxidase activity of a tetracopper(ii) compound and a new type of dicopper(ii)-based 1D coordination polymer
Mandal, Leena; Mandal, Shuvankar; Mohanta, Sasankasekhar; New Journal of Chemistry 41 (2017) 4689–; doi:10.1039/C7NJ00286F

data_7059099
_publ_section_title
;
 Syntheses, crystal structures, magnetochemistry and catechol oxidase
 activity of a tetracopper(ii) compound and a new type of
 dicopper(ii)-based 1D coordination polymer
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4689
_journal_paper_doi               10.1039/C7NJ00286F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C52 H80 Cu4 N12 O14'
_chemical_formula_weight         1351.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.592(3)
_cell_angle_beta                 107.578(3)
_cell_angle_gamma                91.012(3)
_cell_formula_units_Z            1
_cell_length_a                   11.885(3)
_cell_length_b                   11.937(3)
_cell_length_c                   12.243(3)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.81
_cell_measurement_theta_min      2.40
_cell_volume                     1498.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10136
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.797
_diffrn_reflns_theta_max         24.797
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3348
_reflns_number_total             5068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00286f2.cif
_cod_data_source_block           CCDC1528283
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1498.3(7)
_cod_database_code               7059099
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              7559