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_7223527
_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         'C37 H47 Co2 N7 O14 S2'
_chemical_formula_sum            'C37 H47 Co2 N7 O14 S2'
_chemical_formula_weight         995.79
_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   mixed
_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                78.860(5)
_cell_angle_beta                 76.420(5)
_cell_angle_gamma                72.302(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6132(5)
_cell_length_b                   13.4256(7)
_cell_length_c                   17.8366(12)
_cell_measurement_reflns_used    4926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0936
_cell_measurement_theta_min      3.0274
_cell_volume                     2333.1(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13457
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.033
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8623
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+5.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6842
_reflns_number_total             8623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01581b2.cif
_cod_data_source_block           1_RT_R1
_cod_depositor_comments
'Adding full bibliography for 7223526--7223528.cif.'
_cod_database_code               7223527
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45150