Thermal Expansion Behavior of M(I)[AuX2(CN)2]-Based Coordination Polymers (M = Ag, Cu; X = CN, Cl, Br).
Ovens, Jeffrey S.; Leznoff, Daniel B.; Inorganic chemistry 56 (2017) 7332–7343; doi:10.1021/acs.inorgchem.6b03153

data_4345897
_publ_section_title
;
 Thermal Expansion Behavior of M(I)[AuX2(CN)2]-Based Coordination Polymers
 (M = Ag, Cu; X = CN, Cl, Br).
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7332
_journal_page_last               7343
_journal_paper_doi               10.1021/acs.inorgchem.6b03153
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C4 Ag Au N4'
_chemical_formula_weight         408.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.616(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.325(3)
_cell_length_b                   4.939(2)
_cell_length_c                   12.944(6)
_cell_measurement_reflns_used    2172
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      3.21
_cell_volume                     396.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
; 
Bruker Intrinsic Phasing (Sheldrick, 2012) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.213
_exptl_absorpt_coefficient_mu    20.896
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.317
_refine_ls_extinction_expression
;
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0773P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                767
_reflns_number_total             912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03153_si_002.cif
_cod_data_source_block           Ag-Au3CN
_cod_database_code               4345897
_shelxl_version_number           2013-2
_shelx_res_checksum              78735
_shelx_hkl_checksum              37093