Silver-pyrazole complexes as hybrid multifunctional materials with metallomesogenic and photoluminescent behaviour.
Ovejero, Paloma; Asensio, Eduardo; Heras, José Vicente; Campo, José Antonio; Cano, Mercedes; Torres, M. Rosario; Núñez, Cristina; Lodeiro, Carlos; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2107–2120; doi:10.1039/c2dt31750h

data_7020720
_publ_section_title
;
 Silver-pyrazole complexes as hybrid multifunctional materials with
 metallomesogenic and photoluminescent behaviour.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2107
_journal_page_last               2120
_journal_paper_doi               10.1039/c2dt31750h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C53 H72 Ag Cl2 N7 O5'
_chemical_formula_weight         1065.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.276(2)
_cell_angle_beta                 92.882(2)
_cell_angle_gamma                102.947(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5359(17)
_cell_length_b                   13.0895(16)
_cell_length_c                   17.370(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2752.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1933
_diffrn_reflns_av_sigmaI/netI    0.4734
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.3376
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                2121
_reflns_number_total             9437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31750h.txt
_cod_data_source_block           C106H144Ag2Cl4N14O10_(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2018-05-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C106 H144 Ag2 Cl4 N14 O10'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2131.89
_cod_database_code               7020720