A one-dimensional coordination polymer formed from the reaction of 1,1-diphenyl-3,3'-[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-diylbis(azanediyl)]dibut-2-en-1-one with MnCl~2~·4H~2~O
Zhang, Qi-Long; Pan, Lu-Tai; Acta Crystallographica Section C 70 (2014) 16–18; doi:10.1107/S2053229613032531

data_2019407
_publ_section_title
;
 A one-dimensional coordination polymer formed from the reaction of
 1,1-diphenyl-3,3'-[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-diylbis(azanediyl)]dibut-2-en-1-one
 with MnCl~2~&#x00B7;4H~2~O
;
_journal_coeditor_code           EM3065
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              16
_journal_page_last               18
_journal_paper_doi               10.1107/S2053229613032531
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn Cl2 (C26 H30 N2)]'
_chemical_formula_sum            'C26 H30 Cl2 Mn N2 O2'
_chemical_formula_weight         528.36
_chemical_name_systematic
<i>catena</i>-Poly[[dichloridomanganese(II)]-\m-1,1-diphenyl-3,3'-[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-diylbis(azaniumylylidene)]dibut-1-en-1-olate-\k^2^<i>O</i>:<i>O</i>']
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.668(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.014(2)
_cell_length_b                   9.758(2)
_cell_length_c                   13.667(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1320.2(5)
_computing_cell_refinement       'APEX2 (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14051
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'Flack (1983), 1857 Friedel pairs'
_refine_ls_abs_structure_Flack   0.034(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                3732
_reflns_number_total             4561
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            em3065sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1320.3(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2019407
_cod_database_fobs_code          2019407