From pink to blue and back to pink again: changing the Co(ii) ligation in a two-dimensional coordination network upon desolvation
Chisca, Diana; Croitor, Lilia; Coropceanu, Eduard B.; Petuhov, Oleg; Baca, Svetlana G.; Krämer, Karl; Liu, Shi-Xia; Decurtins, Silvio; Rivera-Jacquez, Hector J.; Masunov, Artëm E.; Fonari, Marina S.; CrystEngComm 18 (2016) 384–; doi:10.1039/C5CE01581B

data_7223526
_publ_section_title
;
 From pink to blue and back to pink again: changing the Co(ii) ligation in
 a two-dimensional coordination network upon desolvation
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              384
_journal_paper_doi               10.1039/C5CE01581B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C42 H30 Co3 N6 O12 S3'
_chemical_formula_sum            'C42 H30 Co3 N6 O12 S3'
_chemical_formula_weight         1083.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.305(15)
_cell_angle_beta                 96.750(17)
_cell_angle_gamma                90.261(13)
_cell_formula_units_Z            2
_cell_length_a                   10.947(2)
_cell_length_b                   11.0433(16)
_cell_length_c                   17.924(4)
_cell_measurement_reflns_used    1205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2890
_cell_measurement_theta_min      3.5350
_cell_volume                     2122.9(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.2536
_diffrn_reflns_laue_measured_fraction_full 0.968
_diffrn_reflns_laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12208
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.3281
_refine_ls_R_factor_gt           0.2028
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4767
_refine_ls_wR_factor_ref         0.5315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             9328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01581b2.cif
_cod_data_source_block           dry_1
_cod_depositor_comments
'Adding full bibliography for 7223526--7223528.cif.'
_cod_original_cell_volume        2122.8(7)
_cod_database_code               7223526
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91997