Novel isomorphism of two hexagonal non-centrosymmetric hybrid crystals of M(en)3Ag2I4 (M = transition metal Mn2+ or main-group metal Mg2+; en = ethylenediamine)
Chen, Xin; Yao, Zhi-Yuan; Xue, Chen; Yang, Zhu-Xi; Liu, Jian-Lan; Ren, Xiao-Ming; CrystEngComm 20 (2018) 356–; doi:10.1039/C7CE02005H

data_7229682
_publ_section_title
;
 Novel isomorphism of two hexagonal non-centrosymmetric hybrid crystals of
 M(en)3Ag2I4 (M = transition metal Mn2+ or main-group metal Mg2+; en =
 ethylenediamine)
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              356
_journal_paper_doi               10.1039/C7CE02005H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C6 H24 Ag2 I4 Mn N6'
_chemical_formula_weight         958.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.1366(3)
_cell_length_b                   9.1366(3)
_cell_length_c                   14.4247(11)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5017
_cell_measurement_theta_min      2.9364
_cell_volume                     1042.81(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14014
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.936
_exptl_absorpt_coefficient_mu    8.374
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    3.053
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       0.0140(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0181
_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^)+(0.0102P)^2^+1.9402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0388
_reflns_Friedel_coverage         0.520
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                803
_reflns_number_total             813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02005h2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7229682--7229683.cif.'
_cod_original_cell_volume        1042.81(10)
_cod_database_code               7229682
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.488
_shelx_res_checksum              43225