Nitrogen oxyanion reduction by Co(ii) augmented by a proton responsive ligand: recruiting multiple metals.
Cabelof, Alyssa C.; Carta, Veronica; Chen, Chun-Hsing; Caulton, Kenneth G.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7891–7896; doi:10.1039/d0dt01298j

data_7704501
_publ_section_title
;
 Nitrogen oxyanion reduction by Co(ii) augmented by a proton responsive
 ligand: recruiting multiple metals.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7891
_journal_page_last               7896
_journal_paper_doi               10.1039/d0dt01298j
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C44 H55 Co3 N12 O12 P2, 2(C2 H3 N1)'
_chemical_formula_sum            'C48 H61 Co3 N13 O12 P2'
_chemical_formula_weight         1250.84
_chemical_name_systematic        PNN2Co3NO26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.073(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.08160(3)
_cell_length_b                   21.42570(3)
_cell_length_c                   16.51370(3)
_cell_measurement_reflns_used    6890
_cell_measurement_temperature    153
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.26
_cell_volume                     5862.38(8)
_computing_cell_refinement       'Apex3, (Bruker,2016)'
_computing_data_collection       'Apex2, (Bruker,2007)'
_computing_data_reduction        'Apex3, (Bruker,2016)'
_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      153
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38630
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.808
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3, (Bruker,2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10300
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0004835
_refine_ls_shift/su_mean         0.0000300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ +17.10P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1564
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7195
_reflns_number_total             10309
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      266.12
_oxford_refine_ls_r_factor_ref   0.0799
_oxford_refine_ls_scale          0.058518(12)
_oxford_reflns_number_all        10309
_cod_data_source_file            d0dt01298j2.cif
_cod_data_source_block           AC2035NaNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

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 7704499--7704501.cif.
;
_cod_original_cell_volume        5862.37(8)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7704501
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_platon_squeeze_void_probe_radius 1.20