Improved light absorbance does not lead to better DSC performance: studies on a ruthenium porphyrin–terpyridine conjugate
Lanzilotto, Angelo; Büldt, Laura A.; Schmidt, Hauke C.; Prescimone, Alessandro; Wenger, Oliver S.; Constable, Edwin C.; Housecroft, Catherine E.; RSC Adv. 6 (2016) 15370–; doi:10.1039/C5RA27397H

data_7224159
_publ_section_title
;
 Improved light absorbance does not lead to better DSC performance:
 studies on a ruthenium porphyrin--terpyridine conjugate
;
_journal_issue                   19
_journal_name_full               'RSC Adv.'
_journal_page_first              15370
_journal_paper_doi               10.1039/C5RA27397H
_journal_volume                  6
_journal_year                    2016
_chemical_compound_source        'Angelo Lanzillotto'
_chemical_formula_moiety         'C68 H47 N7 O1 Zn1'
_chemical_formula_sum            'C68 H47 N7 O Zn'
_chemical_formula_weight         1043.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-12-14
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2015-12-14 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.558(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1741(13)
_cell_length_b                   20.850(3)
_cell_length_c                   19.578(2)
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     5249.0(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66771
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         70.339
_diffrn_reflns_theta_min         3.137
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9715
_refine_ls_number_restraints     788
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.0015574
_refine_ls_shift/su_mean         0.0000303
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 14.7 22.6 10.5 2.47 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2583
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2583
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7565
_reflns_number_total             9749
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1059
_oxford_refine_ls_scale          0.06924(3)
_oxford_reflns_number_all        9715
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'la44_123k_0m in P2(1)/c'
_cod_data_source_file            c5ra27397h2.cif
_cod_data_source_block           LA44_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        5249.2(10)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C68 H47 N7 O1 Zn1'
_cod_database_code               7224159