Crucial Role of the Counteranion on the Templation of Metallomacrocycles and a 3D Network: Synthesis, Characterization, and Structural Analysis
Laurence Raehm; Lamia Mimassi; Carine Guyard-Duhayon; Hani Amouri; Marie-Noelle Rager; Inorganic Chemistry 42 (2003) 5654–5659; doi:10.1021/ic0340884

data_4314144
_publ_section_title
;
 Crucial Role of the Counteranion on the Templation of Metallomacrocycles
 and a 3D Network: Synthesis, Characterization, and Structural Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5654
_journal_page_last               5659
_journal_paper_doi               10.1021/ic0340884
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' (C44 H36 Ag1 N8 1+), (B1 F4 1-), 2(H2 O1) '
_chemical_formula_sum            'C44 H40 Ag B F4 N8 O2'
_chemical_formula_weight         907.53
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-16-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 123.00(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.33(3)
_cell_length_b                   11.655(6)
_cell_length_c                   18.466(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.05
_cell_measurement_theta_min      11.93
_cell_volume                     4572(7)
_computing_cell_refinement
; 
 USER DEFINED 6 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 USER DEFINED 5 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf-nonius Cad-4
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4336
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        15.04
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
 DIFABS (Walker & Stuart, 1983) 
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1840.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.69
_refine_ls_extinction_coef       41.771
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         1587
_refine_ls_R_factor_all          0.2112
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.017928
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 3.30 1.02 2.58 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1254
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0916
_reflns_limit_h_max              25
_reflns_limit_h_min              -30
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1587
_reflns_number_total             4012
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic0340884si20030128_031612_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4572(8)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C44 H40 Ag1 B1 F4 N8 O2 '
_cod_database_code               4314144