Enantiomeric resolution and X-ray optical activity of a tricobalt extended metal atom chain.
Srinivasan, Anandi; Cortijo, Miguel; Bulicanu, Vladimir; Naim, Ahmad; Clérac, Rodolphe; Sainctavit, Philippe; Rogalev, Andrei; Wilhelm, Fabrice; Rosa, Patrick; Hillard, Elizabeth A.; Chemical science 9 (2018) 1136–1143; doi:10.1039/c7sc04131d

data_1548388
_publ_section_title
;
 Enantiomeric resolution and X-ray optical activity of a tricobalt
 extended metal atom chain.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1136
_journal_page_last               1143
_journal_paper_doi               10.1039/c7sc04131d
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C44 H38 Co3 N14, C8 H4 As2 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H48 As2 Co3 N16 O12'
_chemical_formula_weight         1463.73
_chemical_name_common
'[Co3(dpa)4(MeCN)2][As2(tart)2] acetonitrile solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.941(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.794(4)
_cell_length_b                   19.121(4)
_cell_length_c                   19.042(4)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      2.400
_cell_volume                     5776(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87961
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.190
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0289P)^2^+14.0160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5771
_reflns_number_total             6569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04131d2.cif
_cod_data_source_block           compound_3_rac_120_K
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548387--1548390.cif.
;
_cod_database_code               1548388
_exptl_absorpt_special_details   'SADABS; Bruker, 2003'
_shelxl_version_number           2013-4
_shelx_res_checksum              52526