Thermal stability and crystallochemical analysis for CoII-based coordination polymers with TPP and TPPS porphyrins
Fidalgo-Marijuan, Arkaitz; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Arriortua, María Isabel; CrystEngComm 15 (2013) 4181–; doi:10.1039/c3ce40161h

data_7210779
_publ_section_title
;
 Thermal stability and crystallochemical analysis for CoII-based
 coordination polymers with TPP and TPPS porphyrins
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4181
_journal_paper_doi               10.1039/c3ce40161h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C32 H24 Co N4 O8 S2, 1.08(O2), 3.84(O)'
_chemical_formula_sum            'C32 H24 Co N4 O14 S2'
_chemical_formula_weight         811.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-06-07T09:34:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9776(2)
_cell_length_b                   17.9776(2)
_cell_length_c                   22.3567(3)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.101
_cell_measurement_theta_min      2.4557
_cell_measurement_wavelength     1.54184
_cell_volume                     7225.55(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0053018
_diffrn_orient_matrix_UB_12      0.0027647
_diffrn_orient_matrix_UB_13      -0.0687225
_diffrn_orient_matrix_UB_21      -0.0850074
_diffrn_orient_matrix_UB_22      -0.0093884
_diffrn_orient_matrix_UB_23      -0.0044889
_diffrn_orient_matrix_UB_31      -0.0095252
_diffrn_orient_matrix_UB_32      0.0851435
_diffrn_orient_matrix_UB_33      0.0017681
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23662
_diffrn_reflns_theta_full        76.26
_diffrn_reflns_theta_max         76.26
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      1.488(4)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.1198
_exptl_crystal_size_mid          0.1183
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1308P)^2^+8.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.204
_reflns_number_gt                2890
_reflns_number_total             3774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40161h.txt
_cod_data_source_block           af523
_cod_original_sg_symbol_H-M      'I 41/A'
_cod_database_code               7210779