Crystal structure of catena-poly[aqua-(methanol-κO)-bis(μ2-4-(pyridin-4-yl)benzoato-κ2 N:O)-bis(triphenylphospine-κP)disilver(I)], C61H52Ag2N2O6P2
Zhu, Ning; Ma, Yan; Liu, Jian-Ming; Li, Yue-Xue; Liu, Min; Xin, Xiu-Lan; Jin, Qiong-Hua; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 391–393; doi:10.1515/ncrs-2017-0284

data_8106162
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua-(methanol-\kO)-bis(\m2-4-(pyridin-4-yl)benzoato-\k2
 N:O)-bis(triphenylphospine-\kP)disilver(I)], C61H52Ag2N2O6P2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_page_last               393
_journal_paper_doi               10.1515/ncrs-2017-0284
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C61 H52 Ag2 N2 O6 P2'
_chemical_formula_weight         1186.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4634(11)
_cell_length_b                   17.7866(18)
_cell_length_c                   20.5509(19)
_cell_measurement_reflns_used    6357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.028
_cell_measurement_theta_min      2.289
_cell_volume                     5286.8(8)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    0.856
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6633
_reflns_number_total             10668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0284_suppl.cif
_cod_data_source_block           j
_cod_database_code               8106162
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.841
_shelxl_version_number           2014/6
_shelx_res_checksum              28657
_shelx_hkl_checksum              2930