Poly[methylammonium tri-μ~2~-formato-κ^6^<i>O</i>:<i>O</i>'-zinc(II)]
Chun-Xiang Wang; Xiao-Mei Zhou; Wen-Yuan Shi; Acta Crystallographica Section E 63 (2007) m411–m412; doi:10.1107/S1600536806056248

data_2212185
_publ_section_title
;
 Poly[methylammonium
 tri-\m~2~-formato-\k^6^<i>O</i>:<i>O</i>'-zinc(II)]
;
_journal_coeditor_code           HB2247
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m411
_journal_page_last               m412
_journal_paper_doi               10.1107/S1600536806056248
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C H6 N) [Zn (C H O2)3]'
_chemical_formula_moiety         'C H6 N + , C3 H3 O6 Zn -'
_chemical_formula_sum            'C4 H9 N O6 Zn'
_chemical_formula_weight         232.51
_chemical_name_systematic
;
Poly[methylammonium tri-\m~2~-formato-\k^6^O:O'-zinc(II)]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4127(8)
_cell_length_b                   11.7270(10)
_cell_length_c                   8.1080(8)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.12
_cell_volume                     799.90(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4334
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.875
_refine_ls_extinction_coef       0.025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0504
_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^)+(0.1236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                777
_reflns_number_total             934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2247.cif
_cod_data_source_block           I
_cod_original_cell_volume        799.89(13)
_cod_database_code               2212185
_cod_database_fobs_code          2212185