Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand
Hao, Xiaoyun; Dou, Yong; Cao, Tong; Qin, Lan; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Zhou, Zhen; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620004854

data_2022087
_publ_section_title
;
 Tuning of crystallization method and ligand conformation to give a
 mononuclear compound or two-dimensional SCO coordination polymer based on
 a new semi-rigid V-shaped bis-pyridyl bis-amide ligand
;
_journal_coeditor_code           LF3116
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620004854
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Fe (S C N)2 (C19 H16 N4 O2)2], 2C H4 O, 2H2 O'
_chemical_formula_moiety         'C40 H32 Fe N10 O4 S2, 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C42 H44 Fe N10 O8 S2'
_chemical_formula_weight         936.84
_chemical_name_systematic
;<i>catena</i>-Poly[[[bis(thiocyanato-\k<i>N</i>)iron(II)]-bis[\m-5-methyl-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-\k^2^<i>N</i>:<i>N</i>']] methanol
disolvate dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.411(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3685(5)
_cell_length_b                   17.9701(10)
_cell_length_c                   14.8291(11)
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.0733
_cell_measurement_theta_min      3.0372
_cell_volume                     2169.2(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8931
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.043
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78218
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gold-yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+6.4322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                3115
_reflns_number_total             3811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3116sup1.cif
_cod_data_source_block           2D
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022087
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              14417
_shelx_res_checksum              80962
_cod_database_fobs_code 2022087