Crystal structure of poly[[[μ~4~-5-(9<i>H</i>-carbazol-9-yl)isophthalato][μ~3~-5-(9<i>H</i>-carbazol-9-yl)isophthalato]bis(dimethylformamide)(methanol)dizinc] dimethylformamide monosolvate]
Lifshits, Liubov M.; Campana, Charles; Klosterman, Jeremy K.; Acta Crystallographica Section E 71 (2015) m152–m153; doi:10.1107/S2056989015013961

data_2240961
_publ_section_title
;
 Crystal structure of
 poly[[[\m~4~-5-(9<i>H</i>-carbazol-9-yl)isophthalato][\m~3~-5-(9<i>H</i>-carbazol-9-yl)isophthalato]bis(dimethylformamide)(methanol)dizinc]
 dimethylformamide monosolvate]
;
_journal_coeditor_code           WM5180
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m152
_journal_page_last               m153
_journal_paper_doi               10.1107/S2056989015013961
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Zn2 (C20 H11 N O4)2 (C3 H7 N O)2 (C H3 O H)], C3 H7 N O'
_chemical_formula_moiety         'C47 H40 N4 O11 Zn2, C3 H7 N O'
_chemical_formula_sum            'C50 H47 N5 O12 Zn2'
_chemical_formula_weight         1040.66
_chemical_name_common            'Zn CbzMOF - MeOH'
_chemical_name_systematic
;Poly[[[\m~4~-5-(9<i>H</i>-carbazol-9-yl)isophthalato][\m~3~-5-(9<i>H</i>-carbazol-9-yl)isophthalato]bis(dimethylformamide)(methanol)dizinc]
dimethylformamide monosolvate]
;
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   '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                   10.2867(4)
_cell_length_b                   17.0328(7)
_cell_length_c                   26.8808(11)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.305
_cell_measurement_theta_min      5.4155
_cell_volume                     4709.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ShelXle (H\"ubschle <i>et al.</i>, 2011)
;
_computing_publication_material
;
APEX3 (Bruker, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41928
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3716 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8611
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+1.2023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                8561
_reflns_number_total             8611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5180sup1.cf
_cod_data_source_block           I
_cod_database_code               2240961
_shelx_hkl_checksum              92189
_shelx_res_checksum              72813
_cod_database_fobs_code 2240961