Single-crystal to single-crystal phase transitions of bis(N-phenylisonicotinamide)silver(I) nitrate reveal cooperativity properties in porous molecular materials.
Mukherjee, Partha S; Lopez, Nazario; Arif, Atta M; Cervantes-Lee, Francisco; Noveron, Juan C; Chemical communications (Cambridge, England)  (2007) 1433–1435; doi:10.1039/b616502h

data_7101821
_publ_section_title
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 Single-crystal to single-crystal phase transitions of
 bis(N-phenylisonicotinamide)silver(I) nitrate reveal cooperativity
 properties in porous molecular materials.
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_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1433
_journal_page_last               1435
_journal_paper_doi               10.1039/b616502h
_journal_year                    2007
_chemical_formula_sum            'C24 H20 Ag N5 O5'
_chemical_formula_weight         566.32
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.3705(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.87310(10)
_cell_length_b                   36.1311(5)
_cell_length_c                   13.9696(2)
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_cell_measurement_temperature    150(1)
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_cell_measurement_theta_min      1.018
_cell_volume                     4470.83(10)
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_computing_data_collection       'Nonius COLLECT'
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_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19602
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.7971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.25
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_refine_ls_number_reflns         10777
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0774
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+1.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                7609
_reflns_number_total             10777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616502h.txt
_cod_data_source_block           pjs175
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7101821