Crystal structure of catena-poly[bis(μ 2-thiocyanato-κ2 N:S)-(2-(5-methyl-1H-pyrazol-3-yl)pyridine-κ2 N,N′)cadmium(II)]–dioxane (1/1), C15H17CdN5O2S2
Xu, Qin-Juan; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 683–684; doi:10.1515/ncrs-2021-0019

data_8104800
_publ_section_title
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 Crystal structure of catena-poly[bis(\m 2-thiocyanato-\k2
 N:S)-(2-(5-methyl-1H-pyrazol-3-yl)pyridine-\k2
 N,N&#x2032;)cadmium(II)]--dioxane (1/1), C15H17CdN5O2S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              683
_journal_page_last               684
_journal_paper_doi               10.1515/ncrs-2021-0019
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C11 H9 Cd N5 S2, C4 H8 O2'
_chemical_formula_sum            'C15 H17 Cd N5 O2 S2'
_chemical_formula_weight         475.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                100.763(2)
_cell_angle_beta                 114.948(2)
_cell_angle_gamma                96.816(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6685(4)
_cell_length_b                   10.4511(4)
_cell_length_c                   11.2840(5)
_cell_measurement_reflns_used    8967
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.49
_cell_volume                     990.36(7)
_computing_cell_refinement       'Bruker SMART APEX2[1]'
_computing_data_collection       'Bruker SMART APEX2[1]'
_computing_data_reduction        'Bruker SAINT APEX2[1]'
_computing_molecular_graphics    'Diamond 4.0 [5]'
_computing_publication_material  'SHELXL-2016/6 [4]'
_computing_structure_refinement  'SHELXL-2016/6 [4]'
_computing_structure_solution    Olex2[2],ShelXT[3]
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16640
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.782
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3901
_reflns_number_total             4605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0019_suppl.cif
_cod_data_source_block           p
_cod_database_code               8104800
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.061) H1(0.085) H2(0.109) H3A(0.118) H4(0.088) H7(0.068)
 H9A(0.127) H9B(0.127) H9C(0.127) H12A(0.094) H12B(0.094) H13A(0.103)
 H13B(0.103) H14A(0.1) H14B(0.1) H15A(0.097) H15B(0.097)
 Fixed X: H3(0.4007) H1(0.2079) H2(0.3941) H3A(0.638801) H4(0.691001)
 H7(0.7309) H9A(0.6266) H9B(0.7201) H9C(0.7817) H12A(0.691801) H12B(0.6044)
 H13A(0.8443) H13B(0.9292) H14A(0.932599) H14B(0.849) H15A(0.6084)
 H15B(0.692201)
 Fixed Y: H3(0.59) H1(0.0496) H2(-0.0121) H3A(0.125901) H4(0.321901)
 H7(0.5331) H9A(0.7676) H9B(0.7988) H9C(0.718101) H12A(0.428201) H12B(0.282399)
 H13A(0.3317) H13B(0.368401) H14A(0.1966) H14B(0.0491) H15A(0.105301)
 H15B(0.1421)
 Fixed Z: H3(0.811101) H1(0.3396) H2(0.2827) H3A(0.3851) H4(0.546399)
 H7(0.711201) H9A(0.945499) H9B(0.865801) H9C(0.974399) H12A(-0.0287) H12B(-
 0.119699) H13A(-0.1172) H13B(0.0416) H14A(0.153101) H14B(0.0655) H15A(-0.0089)
 H15B(0.1499)
;