Role of cooperative templates in the self-assembly process of microporous structures: syntheses and characterization of 12 new silver halide/thiocyanate supramolecular polymers
Qiao, Yong-Zhen; Fu, Wen-Zhen; Yue, Jun-Ming; Liu, Xiu-Cun; Niu, Yun-Yin; Hou, Hong-Wei; CrystEngComm 14 (2012) 3241–; doi:10.1039/c2ce06687d

data_7207848
_publ_section_title
;
 Role of cooperative templates in the self-assembly process of microporous
 structures: syntheses and characterization of 12 new silver
 halide/thiocyanate supramolecular polymers
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3241
_journal_paper_doi               10.1039/c2ce06687d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Ag Br2, C6 H3 N2'
_chemical_formula_sum            'C6 H10 Ag Br2 N2'
_chemical_formula_weight         377.85
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-11
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.136(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.071(2)
_cell_length_b                   7.2152(8)
_cell_length_c                   8.8573(14)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      29.1557
_cell_measurement_theta_min      3.0562
_cell_volume                     1097.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -6.00 80.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 -120.0000 86

2 omega -46.00 9.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -77.0000 0.0000 55

3 omega 45.00 83.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 77.0000 30.0000 38

4 omega 27.00 82.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -134.0000 36.0000 55

5 omega -50.00 48.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 -77.0000 120.0000 98

6 omega -6.00 90.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 19.7885 37.0000 150.0000 96
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0137764000
_diffrn_orient_matrix_UB_12      0.0610631000
_diffrn_orient_matrix_UB_13      -0.0480867000
_diffrn_orient_matrix_UB_21      -0.0389134000
_diffrn_orient_matrix_UB_22      0.0218784000
_diffrn_orient_matrix_UB_23      -0.0445603000
_diffrn_orient_matrix_UB_31      0.0001103000
_diffrn_orient_matrix_UB_32      0.0739252000
_diffrn_orient_matrix_UB_33      0.0528926000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4463
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.066
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.2086
_exptl_crystal_size_min          0.2038
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+4.5621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1025
_reflns_number_total             1207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06687d.txt
_cod_data_source_block           niu0603a
_cod_database_code               7207848
_chemical_oxdiff_formula         C14H14N4Ag2Br4
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32