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_7210780
_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         'C54 H36 Co N6, C44 H29.56 Co0.22 N4'
_chemical_formula_sum            'C98 H65.56 Co1.22 N10'
_chemical_formula_weight         1455.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   11.7811(2)
_cell_length_c                   23.9790(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3416
_cell_measurement_theta_min      3.5223
_cell_measurement_wavelength     1.5418
_cell_volume                     7083.9(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4023
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0216777
_diffrn_orient_matrix_UB_12      -0.1174513
_diffrn_orient_matrix_UB_13      -0.0153368
_diffrn_orient_matrix_UB_21      -0.0563101
_diffrn_orient_matrix_UB_22      -0.0508145
_diffrn_orient_matrix_UB_23      0.0027039
_diffrn_orient_matrix_UB_31      -0.0117738
_diffrn_orient_matrix_UB_32      0.0266312
_diffrn_orient_matrix_UB_33      -0.0624461
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25120
_diffrn_reflns_theta_full        76.53
_diffrn_reflns_theta_max         76.53
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_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      1.371(6)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             3026
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0650P)^2^+4.2950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                6994
_reflns_number_total             7352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40161h.txt
_cod_data_source_block           af282
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