Molecular enneanuclear Cu<sup>II</sup> phosphates containing planar hexanuclear and trinuclear sub-units: syntheses, structures, and magnetism.
Santra, Biswajit; Kalita, Pankaj; Chandra, Shubhadeep; Mandal, Debdeep; Kumar, Vierandra; Narayanan, Ramakirushnan Surya; Dey, Atanu; Chrysochos, Nicolas; Huch, Volker; Biswas, Sourav; Ghoshal, Debajyoti; Sañudo, E Carolina; Sarkar, Biprajit; Schulzke, Carola; Chandrasekhar, Vadapalli; Jana, Anukul; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2527–2536; doi:10.1039/c9dt04584h

data_7703311
_publ_section_title
;
 Molecular enneanuclear Cu<sup>II</sup> phosphates containing planar
 hexanuclear and trinuclear sub-units: syntheses, structures, and
 magnetism.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2527
_journal_page_last               2536
_journal_paper_doi               10.1039/c9dt04584h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C167 H167 Cu9 N15 O23 P4'
_chemical_formula_weight         3447.89
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-06 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   31.5291(7)
_cell_length_b                   31.5291(7)
_cell_length_c                   28.0882(10)
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3540
_cell_measurement_theta_min      3.4110
_cell_volume                     24181.2(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21569
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_min         3.262
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             10674
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 2929 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10717
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.743
_reflns_Friedel_fraction_max     0.588
_reflns_number_gt                8742
_reflns_number_total             10717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04584h2.cif
_cod_data_source_block           BS-187
_cod_depositor_comments
'Adding full bibliography for 7703310--7703313.cif.'
_cod_original_cell_volume        24181.2(14)
_cod_database_code               7703311
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              77076