Dicyanometallates as Model Extended Frameworks.
Hill, Joshua A.; Thompson, Amber L.; Goodwin, Andrew L.; Journal of the American Chemical Society 138 (2016) 5886–5896; doi:10.1021/jacs.5b13446

data_4125036
_publ_section_title
;
 Dicyanometallates as Model Extended Frameworks.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5886
_journal_page_last               5896
_journal_paper_doi               10.1021/jacs.5b13446
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '    C14 H12 Ag5 Mn2 N10 O2, C36 H30 N P2'
_chemical_formula_sum            'C50 H42 Ag5 Mn2 N11 O2 P2'
_chemical_formula_weight         1540.10
_chemical_melting_point          ?
_chemical_name_systematic
;
bis(triphenylphosphoranylidene)ammonium manganese dicyanoargentate ethanolate
;
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-12-10
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 99.6092(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.3700(3)
_cell_length_b                   15.6843(2)
_cell_length_c                   13.9176(1)
_cell_measurement_reflns_used    21780
_cell_measurement_temperature    300
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     6105.94(11)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43191
_diffrn_reflns_theta_full        71.951
_diffrn_reflns_theta_max         76.544
_diffrn_reflns_theta_min         3.160
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.671
_exptl_absorpt_correction_T_max  0.363
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000.003
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     1754
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0020981
_refine_ls_shift/su_mean         0.0001078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 6.61P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0718
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0718
_reflns_limit_h_max              35
_reflns_limit_h_min              -35
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5325
_reflns_number_total             6312
_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   0.0351
_oxford_refine_ls_scale          1.117
_oxford_reflns_number_all        6312
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 072jah15
_cod_data_source_file            ja5b13446_si_001.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125033--4125042.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4125036