Synthesis of a nanoscale Cu(II)<sub>31</sub>-oxo-carboxylate cluster, and effect of Cu-oxo cluster size on visible-light absorption.
Barnes, Thomas J.; Payne, Jack; Pike, Sebastian D.; Chemical communications (Cambridge, England) 59 (2022) 59–62; doi:10.1039/d2cc05478g

data_7131068
_publ_section_title
;
 Synthesis of a nanoscale Cu(II)<sub>31</sub>-oxo-carboxylate cluster, and
 effect of Cu-oxo cluster size on visible-light absorption.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              59
_journal_page_last               62
_journal_paper_doi               10.1039/d2cc05478g
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         'C90 H180 Cu15.50 N1 O45'
_chemical_formula_sum            'C90 H180 Cu15.5 N O45'
_chemical_formula_weight         2981.38
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2022-09-22
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2022-10-06 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1343(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.41100(10)
_cell_length_b                   21.32210(10)
_cell_length_c                   28.21580(10)
_cell_measurement_reflns_used    60257
_cell_measurement_temperature    100
_cell_measurement_theta_max      78
_cell_measurement_theta_min      3
_cell_volume                     11669.95(9)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            107115
_diffrn_reflns_theta_full        73.551
_diffrn_reflns_theta_max         79.946
_diffrn_reflns_theta_min         3.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_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             6146
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1412
_refine_ls_number_reflns         24720
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0081783
_refine_ls_shift/su_mean         0.0001646
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ +24.60P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1265
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1265
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                21966
_reflns_number_total             24809
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.89
_oxford_diffrn_Wilson_scale      3.23
_oxford_refine_ls_r_factor_ref   0.0473
_oxford_refine_ls_scale          0.8927(15)
_oxford_reflns_number_all        24720
_oxford_structure_analysis_title 'CXRD\SP_Cu15\exp_46.cif_od At 9:46 on 14/ 7'
_cod_data_source_file            d2cc05478g2.cif
_cod_data_source_block           'global_CCDC4'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131064--7131069.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C90 H180 Cu15.50 N1 O45'
_cod_database_code               7131068
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)